N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

C31H39ClN4O6 — CID 53241801

About N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 53241801) has the molecular formula C31H39ClN4O6 and a molecular weight of 599.13 g/mol. Its IUPAC name is N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• PubChem CID: 53241801
• Molecular Formula: C31H39ClN4O6
• Molecular Weight: 599.13 g/mol
• Exact Mass: 598.26
• IUPAC Name: N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide
• SMILES: O=C(Nc1ccc(Cl)cc1)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1
• InChI: InChI=1S/C31H39ClN4O6/c32-24-11-13-25(14-12-24)33-30(39)28(37)27(21-42-20-23-9-5-2-6-10-23)34-29(38)26(19-22-7-3-1-4-8-22)35-31(40)36-15-17-41-18-16-36/h2,5-6,9-14,22,26-27H,1,3-4,7-8,15-21H2,(H,33,39)(H,34,38)(H,35,40)/t26-,27-/m0/s1
• InChIKey: AZYMBOJJAABPQJ-SVBPBHIXSA-N
• XLogP: 3.93
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	599.13
LogP ≤ 5	3.93
H-Bond Donors ≤ 5	3
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)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The IUPAC name of N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 53241801) is N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide.

What is the SMILES notation for N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The canonical SMILES for N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is O=C(Nc1ccc(Cl)cc1)C(=O)[C@H](COCc1ccccc1)NC(=O)[C@H](CC1CCCCC1)NC(=O)N1CCOCC1.

What is the InChIKey of N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

The InChIKey is AZYMBOJJAABPQJ-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H39ClN4O6/c32-24-11-13-25(14-12-24)33-30(39)28(37)27(21-42-20-23-9-5-2-6-10-23)34-29(38)26(19-22-7-3-1-4-8-22)35-31(40)36-15-17-41-18-16-36/h2,5-6,9-14,22,26-27H,1,3-4,7-8,15-21H2,(H,33,39)(H,34,38)(H,35,40)/t26-,27-/m0/s1.

What are the key properties of N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide?

N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 599.13 g/mol, XLogP of 3.93, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2S)-1-[[(2S)-4-(4-chloroanilino)-3,4-dioxo-1-phenylmethoxybutan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 53241801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).