Structural Complex
Chemical ID: 79P
IUPAC Name: (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Formal Charge: 0
Type: NON-POLYMER
Substructure
Substruture Type: MurckoScaffold
SMILES: O=C(CN1CCOCC1)NCC(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCc1ccccc1
InChI: InChI=1S/C27H33N5O4/c33-25(18-30-26(34)19-32-12-14-36-15-13-32)31-24(16-21-17-29-23-9-5-4-8-22(21)23)27(35)28-11-10-20-6-2-1-3-7-20/h1-9,17,24,29H,10-16,18-19H2,(H,28,35)(H,30,34)(H,31,33)/t24-/m0/s1
InChI Key: NWBVYXZFSYBHIQ-DEOSSOPVSA-N
Physiochemical Descriptor:
Formula: C32 H43 N5 O6
Molecular weight: 593.714
Hydrogen Bond Acceptor: 7
Hydrogen Bond Donor: 6
Rotatable Bonds: 18
Heavy Atoms: 43
Systematic name
Program Version Descriptor
OpenEye OEToolkits 2.0.5 (2~{S})-3-(1~{H}-indol-3-yl)-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)-1-phenyl-pentan-2-yl]-2-[[(2~{R})-2-(2-morpholin-4-ylethanoylamino)propanoyl]amino]propanamide
Chemical Descriptors
Type Program Version Descriptor
InChI InChI 1.03 InChI=1S/C32H43N5O6/c1-21(20-38)30(40)27(16-23-8-4-3-5-9-23)35-32(42)28(17-24-18-33-26-11-7-6-10-25(24)26)36-31(41)22(2)34-29(39)19-37-12-14-43-15-13-37/h3-11,18,21-22,27-28,30,33,38,40H,12-17,19-20H2,1-2H3,(H,34,39)(H,35,42)(H,36,41)/t21-,22-,27+,28+,30+/m1/s1
InChIKey InChI 1.03 OMCVZYCNWOQLDV-WZPPRZIKSA-N
SMILES_CANONICAL CACTVS 3.385 C[C@H](CO)[C@H](O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4
SMILES CACTVS 3.385 C[CH](CO)[CH](O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2c[nH]c3ccccc23)NC(=O)[CH](C)NC(=O)CN4CCOCC4
SMILES_CANONICAL OpenEye OEToolkits 2.0.5 C[C@H](CO)[C@@H]([C@H](Cc1ccccc1)NC(=O)[C@H](Cc2c[nH]c3c2cccc3)NC(=O)[C@@H](C)NC(=O)CN4CCOCC4)O
SMILES OpenEye OEToolkits 2.0.5 CC(CO)C(C(Cc1ccccc1)NC(=O)C(Cc2c[nH]c3c2cccc3)NC(=O)C(C)NC(=O)CN4CCOCC4)O
Chemical Database Mapping
Database Reference ID
PubChem 137348578
Feedback Form
Name
Email
Institute
Feedback