benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

C27H32N6O5 — CID 10414328

About benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate

benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (PubChem CID 10414328) has the molecular formula C27H32N6O5 and a molecular weight of 520.59 g/mol. Its IUPAC name is benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.

Molecular Properties

• Compound Name: benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
• PubChem CID: 10414328
• Molecular Formula: C27H32N6O5
• Molecular Weight: 520.59 g/mol
• Exact Mass: 520.24
• IUPAC Name: benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate
• SMILES: N/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CCc2cccnc2)C1=O
• InChI: InChI=1S/C27H32N6O5/c28-26(31-27(37)38-18-20-7-2-1-3-8-20)33-16-5-10-21(25(33)36)30-24(35)22-11-6-15-32(22)23(34)13-12-19-9-4-14-29-17-19/h1-4,7-9,14,17,21-22H,5-6,10-13,15-16,18H2,(H,30,35)(H2,28,31,37)/t21-,22-/m0/s1
• InChIKey: IKCKUWZZPDGOON-VXKWHMMOSA-N
• XLogP: 1.76
• TPSA: 147.29 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.59
LogP ≤ 5	1.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?

The IUPAC name of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate (CID 10414328) is benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate.

What is the SMILES notation for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?

The canonical SMILES for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is N/C(=N\C(=O)OCc1ccccc1)N1CCC[C@H](NC(=O)[C@@H]2CCCN2C(=O)CCc2cccnc2)C1=O.

What is the InChIKey of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?

The InChIKey is IKCKUWZZPDGOON-VXKWHMMOSA-N. The full InChI is InChI=1S/C27H32N6O5/c28-26(31-27(37)38-18-20-7-2-1-3-8-20)33-16-5-10-21(25(33)36)30-24(35)22-11-6-15-32(22)23(34)13-12-19-9-4-14-29-17-19/h1-4,7-9,14,17,21-22H,5-6,10-13,15-16,18H2,(H,30,35)(H2,28,31,37)/t21-,22-/m0/s1.

What are the key properties of benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate?

benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate has a molecular weight of 520.59 g/mol, XLogP of 1.76, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (NE)-N-[amino-[(3S)-2-oxo-3-[[(2S)-1-(3-pyridin-3-ylpropanoyl)pyrrolidine-2-carbonyl]amino]piperidin-1-yl]methylidene]carbamate is sourced from PubChem (CID 10414328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).