ISDA: 5JHR

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6KF

IUPAC Name: (2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccccc1)N[C@@H](Cc1ccc(-c2ccccc2)cc1)C(=O)NCCc1ccccc1

InChI: InChI=1S/C32H32N2O2/c35-31(21-18-25-10-4-1-5-11-25)34-30(32(36)33-23-22-26-12-6-2-7-13-26)24-27-16-19-29(20-17-27)28-14-8-3-9-15-28/h1-17,19-20,30H,18,21-24H2,(H,33,36)(H,34,35)/t30-/m0/s1

InChI Key: UALPGBRBAHWUSU-PMERELPUSA-N

Physiochemical Descriptor:

Formula: C39 H44 N6 O5

Molecular weight: 676.804

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 21

Heavy Atoms: 50

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-2-azido-N-[(2S)-3-(biphenyl-4-yl)-1-{[(2S)-1-{[(2S,3S,4R)-3,5-dihydroxy-4-methylpentan-2-yl]amino}-1-oxo-3-phenylpropan-2-yl]amino}-1-oxopropan-2-yl]-3-phenylpropanamide (non-preferred name)
OpenEye OEToolkits	2.0.4	(2~{S})-2-[[(2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-3-(4-phenylphenyl)propanoyl]amino]-~{N}-[(2~{S},3~{S},4~{R})-4-methyl-3,5-bis(oxidanyl)pentan-2-yl]-3-phenyl-propanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N(C(Cc1ccccc1)C(NC(Cc3ccc(c2ccccc2)cc3)C(=O)NC(Cc4ccccc4)C(=O)NC(C)C(O)C(CO)C)=O)=[N+]=[N-]
InChI	InChI	1.03	InChI=1S/C39H44N6O5/c1-26(25-46)36(47)27(2)41-37(48)33(22-28-12-6-3-7-13-28)42-38(49)34(23-30-18-20-32(21-19-30)31-16-10-5-11-17-31)43-39(50)35(44-45-40)24-29-14-8-4-9-15-29/h3-21,26-27,33-36,46-47H,22-25H2,1-2H3,(H,41,48)(H,42,49)(H,43,50)/t26-,27+,33+,34+,35+,36+/m1/s1
InChIKey	InChI	1.03	CZFKLVIECPDWLQ-SQQYMZSVSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H](CO)[C@H](O)[C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-]
SMILES	CACTVS	3.385	C[CH](CO)[CH](O)[CH](C)NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](Cc2ccc(cc2)c3ccccc3)NC(=O)[CH](Cc4ccccc4)N=[N+]=[N-]
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@H](CO)[C@@H]([C@H](C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc2ccc(cc2)c3ccccc3)NC(=O)[C@H](Cc4ccccc4)N=[N+]=[N-])O
SMILES	OpenEye OEToolkits	2.0.4	CC(CO)C(C(C)NC(=O)C(Cc1ccccc1)NC(=O)C(Cc2ccc(cc2)c3ccccc3)NC(=O)C(Cc4ccccc4)N=[N+]=[N-])O

Chemical Database Mapping

Database	Reference ID
PubChem	137348474

Feedback Form