Structural Complex
Chemical ID: 3WY
IUPAC Name: 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
Formal Charge: 0
Type: peptide-like
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CC[C@@H]1CCCN1C(=O)CCCNC(=O)CNC(=O)C1CCCN1)NCCc1ccccc1
InChI: InChI=1S/C26H39N5O4/c32-23(29-17-14-20-7-2-1-3-8-20)13-12-21-9-6-18-31(21)25(34)11-5-16-28-24(33)19-30-26(35)22-10-4-15-27-22/h1-3,7-8,21-22,27H,4-6,9-19H2,(H,28,33)(H,29,32)(H,30,35)/t21-,22-/m0/s1
InChI Key: RLVJMTSNBFIIGD-VXKWHMMOSA-N
Physiochemical Descriptor:
Formula: C39 H63 N5 O8
Molecular weight: 729.946
Hydrogen Bond Acceptor: 9
Hydrogen Bond Donor: 4
Rotatable Bonds: 28
Heavy Atoms: 52
Systematic name
Program Version Descriptor
ACDLabs 12.01 2-methyl-L-prolyl-N-[(3R,4S,5S)-1-{(2S)-2-[(1R,2R)-3-{[(1S)-1-carboxy-2-phenylethyl]amino}-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl}-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-L-valinamide
OpenEye OEToolkits 1.9.2 (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidin-2-yl]carbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methyl-propanoyl]amino]-3-phenyl-propanoic acid
Chemical Descriptors
Type Program Version Descriptor
SMILES ACDLabs 12.01 O=C(N2C(C(OC)C(C(=O)NC(C(=O)O)Cc1ccccc1)C)CCC2)CC(OC)C(N(C(=O)C(NC(=O)C3(NCCC3)C)C(C)C)C)C(C)CC
InChI InChI 1.03 InChI=1S/C39H63N5O8/c1-10-25(4)33(43(7)36(47)32(24(2)3)42-38(50)39(6)19-15-20-40-39)30(51-8)23-31(45)44-21-14-18-29(44)34(52-9)26(5)35(46)41-28(37(48)49)22-27-16-12-11-13-17-27/h11-13,16-17,24-26,28-30,32-34,40H,10,14-15,18-23H2,1-9H3,(H,41,46)(H,42,50)(H,48,49)/t25-,26+,28-,29-,30+,32-,33-,34+,39-/m0/s1
InChIKey InChI 1.03 IHPVMHRTGNEZNG-SJZZQOMKSA-N
SMILES_CANONICAL CACTVS 3.385 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@H](OC)[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[C@@H](NC(=O)[C@]3(C)CCCN3)C(C)C
SMILES CACTVS 3.385 CC[CH](C)[CH]([CH](CC(=O)N1CCC[CH]1[CH](OC)[CH](C)C(=O)N[CH](Cc2ccccc2)C(O)=O)OC)N(C)C(=O)[CH](NC(=O)[C]3(C)CCCN3)C(C)C
SMILES_CANONICAL OpenEye OEToolkits 1.9.2 CC[C@H](C)[C@@H]([C@@H](CC(=O)N1CCC[C@H]1[C@@H]([C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)[C@H](C(C)C)NC(=O)[C@@]3(CCCN3)C
SMILES OpenEye OEToolkits 1.9.2 CCC(C)C(C(CC(=O)N1CCCC1C(C(C)C(=O)NC(Cc2ccccc2)C(=O)O)OC)OC)N(C)C(=O)C(C(C)C)NC(=O)C3(CCCN3)C
Chemical Database Mapping
Database Reference ID
PubChem 71569001
ZINC ZINC000205721871
SureChEMBL SCHEMBL14957245
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