benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C28H37N3O6 — CID 10391650

About benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10391650) has the molecular formula C28H37N3O6 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• PubChem CID: 10391650
• Molecular Formula: C28H37N3O6
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.27
• IUPAC Name: benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
• SMILES: CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1
• InChI: InChI=1S/C28H37N3O6/c1-4-11-22(25(33)27(35)29-17-24(32)21-14-9-6-10-15-21)30-26(34)23(16-19(2)3)31-28(36)37-18-20-12-7-5-8-13-20/h5-10,12-15,19,22-24,32H,4,11,16-18H2,1-3H3,(H,29,35)(H,30,34)(H,31,36)/t22-,23-,24?/m0/s1
• InChIKey: PMPMASVQVLNSMI-NTZARQNWSA-N
• XLogP: 3.03
• TPSA: 133.83 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.03
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 benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10391650) is benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CCC[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)C(=O)NCC(O)c1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

The InChIKey is PMPMASVQVLNSMI-NTZARQNWSA-N. The full InChI is InChI=1S/C28H37N3O6/c1-4-11-22(25(33)27(35)29-17-24(32)21-14-9-6-10-15-21)30-26(34)23(16-19(2)3)31-28(36)37-18-20-12-7-5-8-13-20/h5-10,12-15,19,22-24,32H,4,11,16-18H2,1-3H3,(H,29,35)(H,30,34)(H,31,36)/t22-,23-,24?/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?

benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 3.03, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[[(3S)-1-[(2-hydroxy-2-phenylethyl)amino]-1,2-dioxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10391650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).