2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride

C41H44Cl3N5O7 — CID 161054076

About 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride

2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride (PubChem CID 161054076) has the molecular formula C41H44Cl3N5O7 and a molecular weight of 825.19 g/mol. Its IUPAC name is 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride.

Molecular Properties

• Compound Name: 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
• PubChem CID: 161054076
• Molecular Formula: C41H44Cl3N5O7
• Molecular Weight: 825.19 g/mol
• Exact Mass: 823.23
• IUPAC Name: 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride
• SMILES: Cc1c(N[C@@H](C(=O)CCC(=O)c2ccccc2)[C@H](C)O)ccc(C#N)c1Cl.Cc1c(N[C@@H](C(=O)O)[C@H](C)O)ccc(C#N)c1Cl.Cl.NCC(=O)c1ccccc1
• InChI: InChI=1S/C21H21ClN2O3.C12H13ClN2O3.C8H9NO.ClH/c1-13-17(9-8-16(12-23)20(13)22)24-21(14(2)25)19(27)11-10-18(26)15-6-4-3-5-7-15;1-6-9(4-3-8(5-14)10(6)13)15-11(7(2)16)12(17)18;9-6-8(10)7-4-2-1-3-5-7;/h3-9,14,21,24-25H,10-11H2,1-2H3;3-4,7,11,15-16H,1-2H3,(H,17,18);1-5H,6,9H2;1H/t14-,21+;7-,11+;;/m00../s1
• InChIKey: JHYBVRQDSOMNHB-ZBXGOSCFSA-N
• XLogP: 6.93
• TPSA: 226.63 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 11
• Rotatable Bonds: 14
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	825.19
LogP ≤ 5	6.93
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride?

The IUPAC name of 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride (CID 161054076) is 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride.

What is the SMILES notation for 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride?

The canonical SMILES for 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride is Cc1c(N[C@@H](C(=O)CCC(=O)c2ccccc2)[C@H](C)O)ccc(C#N)c1Cl.Cc1c(N[C@@H](C(=O)O)[C@H](C)O)ccc(C#N)c1Cl.Cl.NCC(=O)c1ccccc1.

What is the InChIKey of 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride?

The InChIKey is JHYBVRQDSOMNHB-ZBXGOSCFSA-N. The full InChI is InChI=1S/C21H21ClN2O3.C12H13ClN2O3.C8H9NO.ClH/c1-13-17(9-8-16(12-23)20(13)22)24-21(14(2)25)19(27)11-10-18(26)15-6-4-3-5-7-15;1-6-9(4-3-8(5-14)10(6)13)15-11(7(2)16)12(17)18;9-6-8(10)7-4-2-1-3-5-7;/h3-9,14,21,24-25H,10-11H2,1-2H3;3-4,7,11,15-16H,1-2H3,(H,17,18);1-5H,6,9H2;1H/t14-,21+;7-,11+;;/m00../s1.

What are the key properties of 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride?

2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride has a molecular weight of 825.19 g/mol, XLogP of 6.93, 14 rotatable bonds, 6 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-phenylethanone;(2R,3S)-2-(3-chloro-4-cyano-2-methylanilino)-3-hydroxybutanoic acid;2-chloro-4-[[(2S,3R)-2-hydroxy-4,7-dioxo-7-phenylheptan-3-yl]amino]-3-methylbenzonitrile;hydrochloride is sourced from PubChem (CID 161054076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).