ISDA: 5JHS

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: 6KG

IUPAC Name: Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccccc1)N[C@@H](CCC1CCCCC1)C(=O)NCCc1ccccc1

InChI: InChI=1S/C27H36N2O2/c30-26(19-17-23-12-6-2-7-13-23)29-25(18-16-22-10-4-1-5-11-22)27(31)28-21-20-24-14-8-3-9-15-24/h2-3,6-9,12-15,22,25H,1,4-5,10-11,16-21H2,(H,28,31)(H,29,30)/t25-/m0/s1

InChI Key: CQUGNSKFTFEARU-VWLOTQADSA-N

Physiochemical Descriptor:

Formula: C37 H54 N6 O5

Molecular weight: 662.862

Hydrogen Bond Acceptor: 6

Hydrogen Bond Donor: 5

Rotatable Bonds: 24

Heavy Atoms: 48

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	Nalpha-[(2S)-2-{[(2S)-2-azido-3-phenylpropanoyl]amino}-4-cyclohexylbutanoyl]-N-[(2R,3S,4S)-1,3-dihydroxy-2,6-dimethylheptan-4-yl]-L-phenylalaninamide
OpenEye OEToolkits	2.0.4	(2~{S})-2-[[(2~{S})-2-azido-3-phenyl-propanoyl]amino]-4-cyclohexyl-~{N}-[(2~{S})-1-[[(2~{R},3~{S},4~{S})-2,6-dimethyl-1,3-bis(oxidanyl)heptan-4-yl]amino]-1-oxidanylidene-3-phenyl-propan-2-yl]butanamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	c1ccc(cc1)CC(C(NC(C(=O)NC(Cc2ccccc2)C(NC(CC(C)C)C(O)C(C)CO)=O)CCC3CCCCC3)=O)N=[N+]=[N-]
InChI	InChI	1.03	InChI=1S/C37H54N6O5/c1-25(2)21-31(34(45)26(3)24-44)40-36(47)32(22-28-15-9-5-10-16-28)41-35(46)30(20-19-27-13-7-4-8-14-27)39-37(48)33(42-43-38)23-29-17-11-6-12-18-29/h5-6,9-12,15-18,25-27,30-34,44-45H,4,7-8,13-14,19-24H2,1-3H3,(H,39,48)(H,40,47)(H,41,46)/t26-,30+,31+,32+,33+,34+/m1/s1
InChIKey	InChI	1.03	OENPGYKZUFVMPA-DZPCQTFRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])[C@@H](O)[C@H](C)CO
SMILES	CACTVS	3.385	CC(C)C[CH](NC(=O)[CH](Cc1ccccc1)NC(=O)[CH](CCC2CCCCC2)NC(=O)[CH](Cc3ccccc3)N=[N+]=[N-])[CH](O)[CH](C)CO
SMILES_CANONICAL	OpenEye OEToolkits	2.0.4	C[C@H](CO)[C@@H]([C@H](CC(C)C)NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](CCC2CCCCC2)NC(=O)[C@H](Cc3ccccc3)N=[N+]=[N-])O
SMILES	OpenEye OEToolkits	2.0.4	CC(C)CC(C(C(C)CO)O)NC(=O)C(Cc1ccccc1)NC(=O)C(CCC2CCCCC2)NC(=O)C(Cc3ccccc3)N=[N+]=[N-]

Chemical Database Mapping

Database	Reference ID
PubChem	137348475

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