ISDA: 4MDN

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: Y30

IUPAC Name: 3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid

Formal Charge: 0

Type: NON-POLYMER

Substructure

Substruture Type: MurckoScaffold

SMILES: c1ccc(COc2ccc(CNCc3c[nH]c4ccccc34)cc2)cc1

InChI: InChI=1S/C23H22N2O/c1-2-6-19(7-3-1)17-26-21-12-10-18(11-13-21)14-24-15-20-16-25-23-9-5-4-8-22(20)23/h1-13,16,24-25H,14-15,17H2

InChI Key: QOXFKWLPUJHUKQ-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C30 H29 Cl2 N3 O5

Molecular weight: 582.474

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 3

Rotatable Bonds: 9

Heavy Atoms: 40

Systematic name

Program	Version	Descriptor
ACDLabs	12.01	3-{(1S)-2-(tert-butylamino)-1-[{4-[(4-chlorobenzyl)oxy]benzyl}(formyl)amino]-2-oxoethyl}-6-chloro-1H-indole-2-carboxylic acid
OpenEye OEToolkits	1.7.6	3-[(1R)-2-(tert-butylamino)-1-[[4-[(4-chlorophenyl)methoxy]phenyl]methyl-methanoyl-amino]-2-oxidanylidene-ethyl]-6-chloranyl-1H-indole-2-carboxylic acid

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	Clc1ccc(cc1)COc2ccc(cc2)CN(C=O)C(c4c3ccc(Cl)cc3nc4C(=O)O)C(=O)NC(C)(C)C
InChI	InChI	1.03	InChI=1S/C30H29Cl2N3O5/c1-30(2,3)34-28(37)27(25-23-13-10-21(32)14-24(23)33-26(25)29(38)39)35(17-36)15-18-6-11-22(12-7-18)40-16-19-4-8-20(31)9-5-19/h4-14,17,27,33H,15-16H2,1-3H3,(H,34,37)(H,38,39)/t27-/m0/s1
InChIKey	InChI	1.03	PESUUIPTWNTJKA-MHZLTWQESA-N
SMILES_CANONICAL	CACTVS	3.385	CC(C)(C)NC(=O)[C@@H](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O
SMILES	CACTVS	3.385	CC(C)(C)NC(=O)[CH](N(Cc1ccc(OCc2ccc(Cl)cc2)cc1)C=O)c3c([nH]c4cc(Cl)ccc34)C(O)=O
SMILES_CANONICAL	OpenEye OEToolkits	1.7.6	CC(C)(C)NC(=O)[C@@H](c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O
SMILES	OpenEye OEToolkits	1.7.6	CC(C)(C)NC(=O)C(c1c2ccc(cc2[nH]c1C(=O)O)Cl)N(Cc3ccc(cc3)OCc4ccc(cc4)Cl)C=O

Chemical Database Mapping

Database	Reference ID
PubChem	155519596
ZINC	ZINC000169348043