ISDA: 7KVQ

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: X7D

IUPAC Name: tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-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)SCCCc1cccc2ccccc12

InChI: InChI=1S/C30H32N2OS/c33-30(32-20-8-13-25-12-7-19-31-23-25)29(22-24-10-2-1-3-11-24)34-21-9-17-27-16-6-15-26-14-4-5-18-28(26)27/h1-7,10-12,14-16,18-19,23,29H,8-9,13,17,20-22H2,(H,32,33)/t29-/m0/s1

InChI Key: FTBPTKXRDDEPMZ-LJAQVGFWSA-N

Physiochemical Descriptor:

Formula: C35 H41 N3 O3 S

Molecular weight: 583.783

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 13

Heavy Atoms: 42

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	tert-butyl [(2S)-1-(naphthalen-1-yl)-3-{[(2S)-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-naphthalen-1-yl-3-[(2~{S})-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	CC(C)(OC(NC(Cc1cccc2c1cccc2)CSC(C(=O)NCCCc3cnccc3)Cc4ccccc4)=O)C
InChI	InChI	1.03	InChI=1S/C35H41N3O3S/c1-35(2,3)41-34(40)38-30(23-29-18-9-17-28-16-7-8-19-31(28)29)25-42-32(22-26-12-5-4-6-13-26)33(39)37-21-11-15-27-14-10-20-36-24-27/h4-10,12-14,16-20,24,30,32H,11,15,21-23,25H2,1-3H3,(H,37,39)(H,38,40)/t30-,32-/m0/s1
InChIKey	InChI	1.03	XDOKSTKEPWQDPB-CDZUIXILSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@H](CS[C@@H](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1ccccc1)C(=O)NCCCc2cccnc2)Cc3cccc4ccccc34
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N[C@@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3ccccc3)C(=O)NCCCc4cccnc4
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3ccccc3)C(=O)NCCCc4cccnc4

Chemical Database Mapping

Database	Reference ID
PubChem	155295784

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