benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H41N5O5 — CID 157080299

About benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 157080299) has the molecular formula C31H41N5O5 and a molecular weight of 563.70 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 157080299
• Molecular Formula: C31H41N5O5
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.31
• IUPAC Name: benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCC(=O)C(CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1
• InChI: InChI=1S/C31H41N5O5/c1-2-27(37)24(15-9-17-34-30(32)33)20-28(38)26-16-10-18-36(26)29(39)25(19-22-11-5-3-6-12-22)35-31(40)41-21-23-13-7-4-8-14-23/h3-8,11-14,24-26H,2,9-10,15-21H2,1H3,(H,35,40)(H4,32,33,34)/t24?,25-,26-/m0/s1
• InChIKey: RRYRHROWBBASLY-WIXBZOCESA-N
• XLogP: 3.12
• TPSA: 157.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	3.12
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 157080299) is benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCC(=O)C(CCCN=C(N)N)CC(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCc1ccccc1.

What is the InChIKey of benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is RRYRHROWBBASLY-WIXBZOCESA-N. The full InChI is InChI=1S/C31H41N5O5/c1-2-27(37)24(15-9-17-34-30(32)33)20-28(38)26-16-10-18-36(26)29(39)25(19-22-11-5-3-6-12-22)35-31(40)41-21-23-13-7-4-8-14-23/h3-8,11-14,24-26H,2,9-10,15-21H2,1H3,(H,35,40)(H4,32,33,34)/t24?,25-,26-/m0/s1.

What are the key properties of benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 563.70 g/mol, XLogP of 3.12, 15 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[(2S)-1-[(2S)-2-[(3R)-3-[3-(diaminomethylideneamino)propyl]-4-oxohexanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 157080299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).