ISDA: 11RI

Atom Indices

Bond Indices

Highlight Substructure

Structural Complex

Chemical ID: A1DFV

IUPAC Name: D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide

Formal Charge: 0

Type: non-polymer

Substructure

Substruture Type: MurckoScaffold

SMILES: O=C(CCc1ccccc1)N1CCCC1

InChI: InChI=1S/C13H17NO/c15-13(14-10-4-5-11-14)9-8-12-6-2-1-3-7-12/h1-3,6-7H,4-5,8-11H2

InChI Key: AJQCDEYAAFXBBP-UHFFFAOYSA-N

Physiochemical Descriptor:

Formula: C20 H29 Cl N4 O4

Molecular weight: 424.922

Hydrogen Bond Acceptor: 5

Hydrogen Bond Donor: 4

Rotatable Bonds: 12

Heavy Atoms: 29

Systematic name

Program	Version	Descriptor
ACDLabs	14.52	D-phenylalanyl-N-[(2S,3S)-6-amino-1-chloro-2-hydroxy-6-oxohexan-3-yl]-L-prolinamide
OpenEye OEToolkits	3.1.0.0	(2~{S})-~{N}-[(2~{S},3~{S})-6-azanyl-1-chloranyl-2-oxidanyl-6-oxidanylidene-hexan-3-yl]-1-[(2~{R})-2-azanyl-3-phenyl-propanoyl]pyrrolidine-2-carboxamide

Chemical Descriptors

Type	Program	Version	Descriptor
SMILES	ACDLabs	14.52	O=C(NC(CCC(N)=O)C(O)CCl)C1CCCN1C(=O)C(N)Cc1ccccc1
InChI	InChI	1.06	InChI=1S/C20H29ClN4O4/c21-12-17(26)15(8-9-18(23)27)24-19(28)16-7-4-10-25(16)20(29)14(22)11-13-5-2-1-3-6-13/h1-3,5-6,14-17,26H,4,7-12,22H2,(H2,23,27)(H,24,28)/t14-,15+,16+,17-/m1/s1
InChIKey	InChI	1.06	SAPRFUOQIDZJGI-LTIDMASMSA-N
SMILES_CANONICAL	CACTVS	3.385	N[C@H](Cc1ccccc1)C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(N)=O)[C@H](O)CCl
SMILES	CACTVS	3.385	N[CH](Cc1ccccc1)C(=O)N2CCC[CH]2C(=O)N[CH](CCC(N)=O)[CH](O)CCl
SMILES_CANONICAL	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)C[C@H](C(=O)N2CCC[C@H]2C(=O)N[C@@H](CCC(=O)N)[C@@H](CCl)O)N
SMILES	OpenEye OEToolkits	3.1.0.0	c1ccc(cc1)CC(C(=O)N2CCCC2C(=O)NC(CCC(=O)N)C(CCl)O)N