ISDA: 7KVN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X6V

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCCc1cccnc1)[C@@H](Cc1ccccc1)SCCCc1c[nH]c2ccccc12

InChI: InChI=1S/C28H31N3OS/c32-28(30-17-7-12-23-11-6-16-29-20-23)27(19-22-9-2-1-3-10-22)33-18-8-13-24-21-31-26-15-5-4-14-25(24)26/h1-6,9-11,14-16,20-21,27,31H,7-8,12-13,17-19H2,(H,30,32)/t27-/m1/s1

InChI Key: BPFYMYBJUKRIJB-HHHXNRCGSA-N

Physiochemical Descriptor:

Formula: C33 H40 N4 O3 S

Molecular weight: 572.761

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 13

Heavy Atoms: 41

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	tert-butyl [(2S)-1-(1H-indol-3-yl)-3-{[(2R)-1-oxo-3-phenyl-1-{[3-(pyridin-3-yl)propyl]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-(3-pyridin-3-ylpropylamino)propan-2-yl]sulfanyl-propan-2-yl]carbamate

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	C(SCC(Cc2c1c(cccc1)nc2)NC(OC(C)(C)C)=O)(C(=O)NCCCc3cnccc3)Cc4ccccc4
InChI	InChI	1.03	InChI=1S/C33H40N4O3S/c1-33(2,3)40-32(39)37-27(20-26-22-36-29-16-8-7-15-28(26)29)23-41-30(19-24-11-5-4-6-12-24)31(38)35-18-10-14-25-13-9-17-34-21-25/h4-9,11-13,15-17,21-22,27,30,36H,10,14,18-20,23H2,1-3H3,(H,35,38)(H,37,39)/t27-,30+/m0/s1
InChIKey	InChI	1.03	UPIUQMILMIDZJI-BHBYDHKZSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H](CS[C@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3c[nH]c4ccccc34
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)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)NCCCc4cccnc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(Cc1c[nH]c2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4

Chemical Database Mapping

Database	Reference ID
PubChem	155295781

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