ISDA: 6UNL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: QDJ

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

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCc1cccnc1)[C@H](Cc1cccc2ccccc12)SCCCc1cccc2ccccc12

InChI: InChI=1S/C32H30N2OS/c35-32(34-23-24-9-7-19-33-22-24)31(21-28-15-6-14-26-11-2-4-18-30(26)28)36-20-8-16-27-13-5-12-25-10-1-3-17-29(25)27/h1-7,9-15,17-19,22,31H,8,16,20-21,23H2,(H,34,35)/t31-/m0/s1

InChI Key: ZVEWPXAUBBTDGA-HKBQPEDESA-N

Physiochemical Descriptor:

Formula: C37 H39 N3 O3 S

Molecular weight: 605.789

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 2

Rotatable Bonds: 11

Heavy Atoms: 44

Systematic name

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

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	CC(C)(OC(=O)NC(CSC(Cc2c1c(cccc1)ccc2)C(NCc3cnccc3)=O)Cc5c4ccccc4ccc5)C
InChI	InChI	1.03	InChI=1S/C37H39N3O3S/c1-37(2,3)43-36(42)40-31(21-29-16-8-14-27-12-4-6-18-32(27)29)25-44-34(35(41)39-24-26-11-10-20-38-23-26)22-30-17-9-15-28-13-5-7-19-33(28)30/h4-20,23,31,34H,21-22,24-25H2,1-3H3,(H,39,41)(H,40,42)/t31-,34+/m1/s1
InChIKey	InChI	1.03	QMZMGTUKKSNABX-FJQKOURKSA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)OC(=O)N[C@@H](CS[C@@H](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45
SMILES	CACTVS	3.385	CC(C)(C)OC(=O)N[CH](CS[CH](Cc1cccc2ccccc12)C(=O)NCc3cccnc3)Cc4cccc5ccccc45
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)N[C@H](Cc1cccc2c1cccc2)CS[C@@H](Cc3cccc4c3cccc4)C(=O)NCc5cccnc5
SMILES	OpenEye OEToolkits	2.0.7	CC(C)(C)OC(=O)NC(Cc1cccc2c1cccc2)CSC(Cc3cccc4c3cccc4)C(=O)NCc5cccnc5

Chemical Database Mapping

Database	Reference ID
PubChem	145865314

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