ISDA: 6X0T

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: UJ7

IUPAC Name: (2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccs1)[C@@H]1CN(C2=NC[C@H](c3ccccc3)O2)CCN1C(=O)[C@@H](CC1CCCCC1)NC1CCCCC1

InChI: InChI=1S/C34H47N5O3S/c40-32(35-22-28-17-10-20-43-28)30-24-38(34-36-23-31(42-34)26-13-6-2-7-14-26)18-19-39(30)33(41)29(21-25-11-4-1-5-12-25)37-27-15-8-3-9-16-27/h2,6-7,10,13-14,17,20,25,27,29-31,37H,1,3-5,8-9,11-12,15-16,18-19,21-24H2,(H,35,40)/t29-,30+,31-/m1/s1

InChI Key: AHKKZMFTURLMNI-MJSOWUPRSA-N

Physiochemical Descriptor:

Formula: C35 H49 N5 O3 S

Molecular weight: 619.860

Hydrogen Bond Acceptor: 7

Hydrogen Bond Donor: 2

Rotatable Bonds: 10

Heavy Atoms: 44

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	(2S)-1-(N,3-dicyclohexyl-D-alanyl)-4-[(4R,5S)-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-N-[(thiophen-2-yl)methyl]piperazine-2-carboxamide
OpenEye OEToolkits	2.0.7	(2~{S})-1-[(2~{R})-3-cyclohexyl-2-(cyclohexylamino)propanoyl]-4-[(4~{R},5~{S})-4-methyl-5-phenyl-4,5-dihydro-1,3-oxazol-2-yl]-~{N}-(thiophen-2-ylmethyl)piperazine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	N2(CC(C(NCc1cccs1)=O)N(CC2)C(C(CC3CCCCC3)NC4CCCCC4)=O)C=6OC(c5ccccc5)C(C)N=6
InChI	InChI	1.03	InChI=1S/C35H49N5O3S/c1-25-32(27-14-7-3-8-15-27)43-35(37-25)39-19-20-40(31(24-39)33(41)36-23-29-18-11-21-44-29)34(42)30(22-26-12-5-2-6-13-26)38-28-16-9-4-10-17-28/h3,7-8,11,14-15,18,21,25-26,28,30-32,38H,2,4-6,9-10,12-13,16-17,19-20,22-24H2,1H3,(H,36,41)/t25-,30-,31+,32-/m1/s1
InChIKey	InChI	1.03	CTYNKFLWABFRHE-BESSAKRQSA-N
SMILES_CANONICAL	CACTVS	3.385	C[C@H]1N=C(O[C@H]1c2ccccc2)N3CCN([C@@H](C3)C(=O)NCc4sccc4)C(=O)[C@@H](CC5CCCCC5)NC6CCCCC6
SMILES	CACTVS	3.385	C[CH]1N=C(O[CH]1c2ccccc2)N3CCN([CH](C3)C(=O)NCc4sccc4)C(=O)[CH](CC5CCCCC5)NC6CCCCC6
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	C[C@@H]1[C@@H](OC(=N1)N2CCN([C@@H](C2)C(=O)NCc3cccs3)C(=O)[C@@H](CC4CCCCC4)NC5CCCCC5)c6ccccc6
SMILES	OpenEye OEToolkits	2.0.7	CC1C(OC(=N1)N2CCN(C(C2)C(=O)NCc3cccs3)C(=O)C(CC4CCCCC4)NC5CCCCC5)c6ccccc6

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL5558570
PubChem	146257435
SureChEMBL	SCHEMBL21571152

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