(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid

C72H84Cl2N8O11 — CID 161247651

About (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid (PubChem CID 161247651) has the molecular formula C72H84Cl2N8O11 and a molecular weight of 1308.41 g/mol. Its IUPAC name is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid
• PubChem CID: 161247651
• Molecular Formula: C72H84Cl2N8O11
• Molecular Weight: 1308.41 g/mol
• Exact Mass: 1306.56
• IUPAC Name: (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid
• SMILES: Cc1cc(NC(=O)[C@H](CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2)ccc1Cl.Cc1cc(NC(=O)[C@H](CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.O=C(O)CCC(=O)c1ccccc1
• InChI: InChI=1S/C36H41ClN4O5.C26H33ClN4O3.C10H10O3/c1-24-21-28(11-12-30(24)37)38-35(45)31(17-20-40-18-15-29(42)16-19-40)39-36(46)32-22-26-9-5-6-10-27(26)23-41(32)34(44)14-13-33(43)25-7-3-2-4-8-25;1-17-14-20(6-7-22(17)27)29-25(33)23(10-13-31-11-8-21(32)9-12-31)30-26(34)24-15-18-4-2-3-5-19(18)16-28-24;11-9(6-7-10(12)13)8-4-2-1-3-5-8/h2-12,21,29,31-32,42H,13-20,22-23H2,1H3,(H,38,45)(H,39,46);2-7,14,21,23-24,28,32H,8-13,15-16H2,1H3,(H,29,33)(H,30,34);1-5H,6-7H2,(H,12,13)/t31-,32-;23-,24-;/m00./s1
• InChIKey: VAVRAFRYOHCTHW-SDQXKFGBSA-N
• XLogP: 8.90
• TPSA: 267.12 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 13
• Rotatable Bonds: 22
• Heavy Atoms: 93
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1308.41
LogP ≤ 5	8.90
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid?

The IUPAC name of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid (CID 161247651) is (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid.

What is the SMILES notation for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid?

The canonical SMILES for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid is Cc1cc(NC(=O)[C@H](CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2)ccc1Cl.Cc1cc(NC(=O)[C@H](CCN2CCC(O)CC2)NC(=O)[C@@H]2Cc3ccccc3CN2C(=O)CCC(=O)c2ccccc2)ccc1Cl.O=C(O)CCC(=O)c1ccccc1.

What is the InChIKey of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid?

The InChIKey is VAVRAFRYOHCTHW-SDQXKFGBSA-N. The full InChI is InChI=1S/C36H41ClN4O5.C26H33ClN4O3.C10H10O3/c1-24-21-28(11-12-30(24)37)38-35(45)31(17-20-40-18-15-29(42)16-19-40)39-36(46)32-22-26-9-5-6-10-27(26)23-41(32)34(44)14-13-33(43)25-7-3-2-4-8-25;1-17-14-20(6-7-22(17)27)29-25(33)23(10-13-31-11-8-21(32)9-12-31)30-26(34)24-15-18-4-2-3-5-19(18)16-28-24;11-9(6-7-10(12)13)8-4-2-1-3-5-8/h2-12,21,29,31-32,42H,13-20,22-23H2,1H3,(H,38,45)(H,39,46);2-7,14,21,23-24,28,32H,8-13,15-16H2,1H3,(H,29,33)(H,30,34);1-5H,6-7H2,(H,12,13)/t31-,32-;23-,24-;/m00./s1.

What are the key properties of (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid?

(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid has a molecular weight of 1308.41 g/mol, XLogP of 8.90, 22 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide;(3S)-N-[(2S)-1-(4-chloro-3-methylanilino)-4-(4-hydroxypiperidin-1-yl)-1-oxobutan-2-yl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;4-oxo-4-phenylbutanoic acid is sourced from PubChem (CID 161247651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).