N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide

C39H42N4O6 — CID 162650298

About N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide

N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide (PubChem CID 162650298) has the molecular formula C39H42N4O6 and a molecular weight of 662.79 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
• PubChem CID: 162650298
• Molecular Formula: C39H42N4O6
• Molecular Weight: 662.79 g/mol
• Exact Mass: 662.31
• IUPAC Name: N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide
• SMILES: COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1
• InChI: InChI=1S/C39H42N4O6/c1-25(2)23-33(35(44)39(48)41-31-13-9-6-10-14-31)42-38(47)34(24-27-15-21-32(49-4)22-16-27)43-36(45)26(3)40-37(46)30-19-17-29(18-20-30)28-11-7-5-8-12-28/h5-22,25-26,33-34H,23-24H2,1-4H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)/t26-,33-,34-/m0/s1
• InChIKey: OAQRMHWNNPKSMG-XCSRUNNASA-N
• XLogP: 4.95
• TPSA: 142.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	662.79
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?

The IUPAC name of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide (CID 162650298) is N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide is COc1ccc(C[C@H](NC(=O)[C@H](C)NC(=O)c2ccc(-c3ccccc3)cc2)C(=O)N[C@@H](CC(C)C)C(=O)C(=O)Nc2ccccc2)cc1.

What is the InChIKey of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?

The InChIKey is OAQRMHWNNPKSMG-XCSRUNNASA-N. The full InChI is InChI=1S/C39H42N4O6/c1-25(2)23-33(35(44)39(48)41-31-13-9-6-10-14-31)42-38(47)34(24-27-15-21-32(49-4)22-16-27)43-36(45)26(3)40-37(46)30-19-17-29(18-20-30)28-11-7-5-8-12-28/h5-22,25-26,33-34H,23-24H2,1-4H3,(H,40,46)(H,41,48)(H,42,47)(H,43,45)/t26-,33-,34-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide?

N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide has a molecular weight of 662.79 g/mol, XLogP of 4.95, 15 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-1-[[(3S)-1-anilino-5-methyl-1,2-dioxohexan-3-yl]amino]-3-(4-methoxyphenyl)-1-oxopropan-2-yl]amino]-1-oxopropan-2-yl]-4-phenylbenzamide is sourced from PubChem (CID 162650298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).