ISDA: 9R40

A1JC1
CL

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1JC1

IUPAC Name: (2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(NCCc1ccncc1)[C@@H]1C[C@@H](C2CCCCC2)CN1C(=O)CCc1ccccc1

InChI: InChI=1S/C27H35N3O2/c31-26(12-11-21-7-3-1-4-8-21)30-20-24(23-9-5-2-6-10-23)19-25(30)27(32)29-18-15-22-13-16-28-17-14-22/h1,3-4,7-8,13-14,16-17,23-25H,2,5-6,9-12,15,18-20H2,(H,29,32)/t24-,25+/m1/s1

InChI Key: LNTVETQWUSVNHF-RPBOFIJWSA-N

Physiochemical Descriptor:

Formula: C43 H66 Cl N5 O8

Molecular weight: 816.466

Hydrogen Bond Acceptor: 10

Hydrogen Bond Donor: 3

Rotatable Bonds: 30

Heavy Atoms: 57

Systematic name

Program	Version	Descriptor
OpenEye OEToolkits	2.0.7	(2~{S},4~{S})-1-[(3~{S})-3-azanyl-3-(2-methoxyphenyl)propanoyl]-~{N}-[(2~{R})-1-[2-[2-[2-[2-(6-chloranylhexoxy)ethoxy]ethoxy]ethoxy]ethylamino]-1-oxidanylidene-3-pyridin-4-yl-propan-2-yl]-4-cyclohexyl-pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
InChI	InChI	1.06	InChI=1S/C43H66ClN5O8/c1-53-40-14-8-7-13-36(40)37(45)31-41(50)49-32-35(34-11-5-4-6-12-34)30-39(49)43(52)48-38(29-33-15-18-46-19-16-33)42(51)47-20-22-55-24-26-57-28-27-56-25-23-54-21-10-3-2-9-17-44/h7-8,13-16,18-19,34-35,37-39H,2-6,9-12,17,20-32,45H2,1H3,(H,47,51)(H,48,52)/t35-,37+,38-,39+/m1/s1
InChIKey	InChI	1.06	NRBOBAOLCBJHID-ZACWFTDDSA-N
SMILES_CANONICAL	CACTVS	3.385	COc1ccccc1[C@@H](N)CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4
SMILES	CACTVS	3.385	COc1ccccc1[CH](N)CC(=O)N2C[CH](C[CH]2C(=O)N[CH](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4
SMILES_CANONICAL	OpenEye OEToolkits	2.0.7	COc1ccccc1[C@H](CC(=O)N2C[C@@H](C[C@H]2C(=O)N[C@H](Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N
SMILES	OpenEye OEToolkits	2.0.7	COc1ccccc1C(CC(=O)N2CC(CC2C(=O)NC(Cc3ccncc3)C(=O)NCCOCCOCCOCCOCCCCCCCl)C4CCCCC4)N

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