benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate

C27H37N5O5 — CID 166376476

About benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate

benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate (PubChem CID 166376476) has the molecular formula C27H37N5O5 and a molecular weight of 511.62 g/mol. Its IUPAC name is benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
• PubChem CID: 166376476
• Molecular Formula: C27H37N5O5
• Molecular Weight: 511.62 g/mol
• Exact Mass: 511.28
• IUPAC Name: benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CCN(c2ccccn2)C1
• InChI: InChI=1S/C27H37N5O5/c1-27(2,3)37-26(35)31-22(12-9-16-29-25(34)36-19-20-10-5-4-6-11-20)24(33)30-21-14-17-32(18-21)23-13-7-8-15-28-23/h4-8,10-11,13,15,21-22H,9,12,14,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t21?,22-/m0/s1
• InChIKey: DMDHTGSOZGFBIU-KEKNWZKVSA-N
• XLogP: 3.38
• TPSA: 121.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.62
LogP ≤ 5	3.38
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate?

The IUPAC name of benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate (CID 166376476) is benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate.

What is the SMILES notation for benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate?

The canonical SMILES for benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate is CC(C)(C)OC(=O)N[C@@H](CCCNC(=O)OCc1ccccc1)C(=O)NC1CCN(c2ccccn2)C1.

What is the InChIKey of benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate?

The InChIKey is DMDHTGSOZGFBIU-KEKNWZKVSA-N. The full InChI is InChI=1S/C27H37N5O5/c1-27(2,3)37-26(35)31-22(12-9-16-29-25(34)36-19-20-10-5-4-6-11-20)24(33)30-21-14-17-32(18-21)23-13-7-8-15-28-23/h4-8,10-11,13,15,21-22H,9,12,14,16-19H2,1-3H3,(H,29,34)(H,30,33)(H,31,35)/t21?,22-/m0/s1.

What are the key properties of benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate?

benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate has a molecular weight of 511.62 g/mol, XLogP of 3.38, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-oxo-5-[(1-pyridin-2-ylpyrrolidin-3-yl)amino]pentyl]carbamate is sourced from PubChem (CID 166376476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).