ISDA: 6UNI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QDV

IUPAC Name: tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1cccnc1)[C@@H](Cc1ccccc1)SCCCc1c[nH]c2ccccc12

InChI: InChI=1S/C27H29N3OS/c31-27(29-16-14-22-10-6-15-28-19-22)26(18-21-8-2-1-3-9-21)32-17-7-11-23-20-30-25-13-5-4-12-24(23)25/h1-6,8-10,12-13,15,19-20,26,30H,7,11,14,16-18H2,(H,29,31)/t26-/m1/s1

InChI Key: YDYSBUOPVVFUEX-AREMUKBSSA-N

Physiochemical Descriptor:

Formula: C32 H38 N4 O3 S

Molecular weight: 558.734

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 12

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[2-(pyridin-3-yl)ethyl]amino}propan-2-yl]sulfanyl}propan-2-yl]carbamate
OpenEye OEToolkits	2.0.7	~{tert}-butyl ~{N}-[(2~{S})-1-(1~{H}-indol-3-yl)-3-[(2~{R})-1-oxidanylidene-3-phenyl-1-(2-pyridin-3-ylethylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(C(NC(OC(C)(C)C)=O)Cc1cnc2ccccc12)SC(C(=O)NCCc3cccnc3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C32H38N4O3S/c1-32(2,3)39-31(38)36-26(19-25-21-35-28-14-8-7-13-27(25)28)22-40-29(18-23-10-5-4-6-11-23)30(37)34-17-15-24-12-9-16-33-20-24/h4-14,16,20-21,26,29,35H,15,17-19,22H2,1-3H3,(H,34,37)(H,36,38)/t26-,29+/m0/s1
InChIKey	InChI	1.03	DCMGBSFQWSUWCW-LITSAYRRSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N[C@@H](Cc1c[nH]c2c1cccc2)CS[C@H](Cc3ccccc3)C(=O)NCCc4cccnc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCc4cccnc4

Chemical Database Mapping

Database	Reference ID
ChEMBL	CHEMBL4642007
PubChem	145865311

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