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CGP-42112A

PropertiesImage
MNX_IDMNXM1113164 Image of MNXM1113164
referencechebi:147302
formulaC52H69N13O11
global charge0
mol weight1052.204
InChIKeyUXGNARZDONUMMK-LRMQDCNJSA-N
InChIInChI=1S/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H]1CCCN1C(=O)[C@H](CC1=CN=CN1)NC(=O)[C@H](CCCCNC(=O)[C@H](CCCNC(=N)N)NC(=O)OCC1=CC=CC=C1)NC(=O)[C@H](CC1=CC=C(O)C=C1)NC(=O)C1=CC=CN=C1)C(=O)O
MNX internals
InChI (mnx)InChI=1/C52H69N13O11/c1-3-32(2)43(50(73)74)64-48(71)42-17-11-25-65(42)49(72)41(27-36-29-56-31-59-36)62-46(69)39(60-47(70)40(26-33-18-20-37(66)21-19-33)61-44(67)35-14-9-22-55-28-35)15-7-8-23-57-45(68)38(16-10-24-58-51(53)54)63-52(75)76-30-34-12-5-4-6-13-34/h4-6,9,12-14,18-22,28-29,31-32,38-43,66H,3,7-8,10-11,15-17,23-27,30H2,1-2H3,(H,56,59)(H,57,68)(H,60,70)(H,61,67)(H,62,69)(H,63,75)(H,64,71)(H,73,74)(H4,53,54,58)/t32-,38-,39-,40-,41-,42-,43-/m0/s1 Image of MNXM1113164
SMILES (mnx)[CH3:1][CH2:3][C@H:32]([CH3:2])[C@@H:43]([C:50](=[O:73])[OH:74])[N:64]=[C:48]([C@@H:42]1[CH2:17][CH2:11][CH2:25][N:65]1[C:49]([C@H:41]([CH2:27][C:36]1=[CH:29][N:56]=[CH:31][NH:59]1)[N:62]=[C:46]([C@H:39]([CH2:15][CH2:7][CH2:8][CH2:23][N:57]=[C:45]([C@H:38]([CH2:16][CH2:10][CH2:24][NH:58][C:51](=[NH:53])[NH2:54])[N:63]=[C:52]([OH:75])[O:76][CH2:30][C:34]1=[CH:12][CH:5]=[CH:4][CH:6]=[CH:13]1)[OH:68])[N:60]=[C:47]([C@H:40]([CH2:26][C:33]1=[CH:19][CH:21]=[C:37]([OH:66])[CH:20]=[CH:18]1)[N:61]=[C:44]([C:35]1=[CH:28][N:55]=[CH:22][CH:9]=[CH:14]1)[OH:67])[OH:70])[OH:69])=[O:72])[OH:71]
Parent-child relations graph
Occurences in reactions#reac
in my sandbox 0
in MNXref (generic)0
in models (compartimentalized) 0
Similar chemical compounds in external resources
IdentifierDescription

CHEBI:147302
chebi:147302
UXGNARZDONUMMK-LRMQDCNJSA-N 		CGP-42112A
CGP 42112A
CGP-42112
CGP42112A
N(6)-[[(phenylmethoxy)carbonyl]-L-Arg-]-N(2)-[[(pyridin-3-yl)carbonyl]-L-Tyr-]-L-Lys-L-His-L-Pro-L-Ile-OH
N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridin-3-ylcarbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine
N(6)-{N(2)-[(benzyloxy)carbonyl]-L-arginyl}-N(2)-[N-(pyridine-3-carbonyl)-L-tyrosyl]-L-lysyl-L-histidyl-L-prolyl-L-isoleucine
Nalpha-nicotinoyl-Tyr-(Nalpha-Cbz-Arg)-Lys-His-Pro-Ile
hmdb:HMDB0249856
UXGNARZDONUMMK-UHFFFAOYSA-N 		Nicotinic acid-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH
2-[(1-{2-[6-(2-{[(benzyloxy)carbonyl]amino}-5-[(diaminomethylidene)amino]pentanamido)-2-[3-(4-hydroxyphenyl)-2-(pyridin-3-ylformamido)propanamido]hexanamido]-3-(3H-imidazol-4-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylpentanoic acid
2-[(1-{2-[6-(2-{[(benzyloxy)carbonyl]amino}-5-[(diaminomethylidene)amino]pentanamido)-2-[3-(4-hydroxyphenyl)-2-[(pyridin-3-yl)formamido]propanamido]hexanamido]-3-(1H-imidazol-5-yl)propanoyl}pyrrolidin-2-yl)formamido]-3-methylpentanoic acid
Nicotinate-tyr-(N(sigma)-benzyloxycarbonyl-arg)lys-his-pro-ile-OH