1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide

C36H42Cl2N6O4 — CID 58649590

About 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide

1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide (PubChem CID 58649590) has the molecular formula C36H42Cl2N6O4 and a molecular weight of 693.68 g/mol. Its IUPAC name is 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

Molecular Properties

• Compound Name: 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• PubChem CID: 58649590
• Molecular Formula: C36H42Cl2N6O4
• Molecular Weight: 693.68 g/mol
• Exact Mass: 692.26
• IUPAC Name: 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide
• SMILES: COc1c(C#N)cc2ccccc2c1C(=O)N(CC(N)=O)C[C@@H](CCN1CCC(C(N)=O)(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C36H42Cl2N6O4/c1-48-33-27(21-39)19-25-7-3-4-8-28(25)32(33)34(46)43(23-31(40)45)22-26(24-9-10-29(37)30(38)20-24)11-16-42-17-12-36(13-18-42,35(41)47)44-14-5-2-6-15-44/h3-4,7-10,19-20,26H,2,5-6,11-18,22-23H2,1H3,(H2,40,45)(H2,41,47)/t26-/m1/s1
• InChIKey: ZEVQBNFQSGXXKW-AREMUKBSSA-N
• XLogP: 4.93
• TPSA: 145.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	693.68
LogP ≤ 5	4.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The IUPAC name of 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide (CID 58649590) is 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide.

What is the SMILES notation for 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The canonical SMILES for 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide is COc1c(C#N)cc2ccccc2c1C(=O)N(CC(N)=O)C[C@@H](CCN1CCC(C(N)=O)(N2CCCCC2)CC1)c1ccc(Cl)c(Cl)c1.

What is the InChIKey of 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

The InChIKey is ZEVQBNFQSGXXKW-AREMUKBSSA-N. The full InChI is InChI=1S/C36H42Cl2N6O4/c1-48-33-27(21-39)19-25-7-3-4-8-28(25)32(33)34(46)43(23-31(40)45)22-26(24-9-10-29(37)30(38)20-24)11-16-42-17-12-36(13-18-42,35(41)47)44-14-5-2-6-15-44/h3-4,7-10,19-20,26H,2,5-6,11-18,22-23H2,1H3,(H2,40,45)(H2,41,47)/t26-/m1/s1.

What are the key properties of 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide?

1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide has a molecular weight of 693.68 g/mol, XLogP of 4.93, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3S)-4-[(2-amino-2-oxoethyl)-(3-cyano-2-methoxynaphthalene-1-carbonyl)amino]-3-(3,4-dichlorophenyl)butyl]-4-piperidin-1-ylpiperidine-4-carboxamide is sourced from PubChem (CID 58649590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).