benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

C31H42N4O6 — CID 10483050

About benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 10483050) has the molecular formula C31H42N4O6 and a molecular weight of 566.70 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• PubChem CID: 10483050
• Molecular Formula: C31H42N4O6
• Molecular Weight: 566.70 g/mol
• Exact Mass: 566.31
• IUPAC Name: benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate
• SMILES: CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1
• InChI: InChI=1S/C31H42N4O6/c1-23(2)20-27(34-31(39)41-22-25-12-7-4-8-13-25)29(37)33-26(21-24-10-5-3-6-11-24)28(36)30(38)32-14-9-15-35-16-18-40-19-17-35/h3-8,10-13,23,26-27H,9,14-22H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t26-,27-/m0/s1
• InChIKey: SOPMJELGLOZMNK-SVBPBHIXSA-N
• XLogP: 2.46
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.70
LogP ≤ 5	2.46
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate (CID 10483050) is benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)C(=O)NCCCN1CCOCC1.

What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

The InChIKey is SOPMJELGLOZMNK-SVBPBHIXSA-N. The full InChI is InChI=1S/C31H42N4O6/c1-23(2)20-27(34-31(39)41-22-25-12-7-4-8-13-25)29(37)33-26(21-24-10-5-3-6-11-24)28(36)30(38)32-14-9-15-35-16-18-40-19-17-35/h3-8,10-13,23,26-27H,9,14-22H2,1-2H3,(H,32,38)(H,33,37)(H,34,39)/t26-,27-/m0/s1.

What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 566.70 g/mol, XLogP of 2.46, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-4-methyl-1-[[(2S)-4-(3-morpholin-4-ylpropylamino)-3,4-dioxo-1-phenylbutan-2-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10483050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).