ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C27H42N6O5 — CID 56977115

About ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 56977115) has the molecular formula C27H42N6O5 and a molecular weight of 530.67 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 56977115
• Molecular Formula: C27H42N6O5
• Molecular Weight: 530.67 g/mol
• Exact Mass: 530.32
• IUPAC Name: ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCC[C@](N)(CCCN=C(N)N)C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCC
• InChI: InChI=1S/C27H42N6O5/c1-3-5-14-27(30,15-10-16-31-25(28)29)23(35)22(34)21-13-9-17-33(21)24(36)20(32-26(37)38-4-2)18-19-11-7-6-8-12-19/h6-8,11-12,20-21H,3-5,9-10,13-18,30H2,1-2H3,(H,32,37)(H4,28,29,31)/t20-,21-,27-/m0/s1
• InChIKey: VFKNFNUTZHFWLR-IZVMNLJQSA-N
• XLogP: 1.41
• TPSA: 183.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	530.67
LogP ≤ 5	1.41
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', '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 ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 56977115) is ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCC[C@](N)(CCCN=C(N)N)C(=O)C(=O)[C@@H]1CCCN1C(=O)[C@H](Cc1ccccc1)NC(=O)OCC.

What is the InChIKey of ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is VFKNFNUTZHFWLR-IZVMNLJQSA-N. The full InChI is InChI=1S/C27H42N6O5/c1-3-5-14-27(30,15-10-16-31-25(28)29)23(35)22(34)21-13-9-17-33(21)24(36)20(32-26(37)38-4-2)18-19-11-7-6-8-12-19/h6-8,11-12,20-21H,3-5,9-10,13-18,30H2,1-2H3,(H,32,37)(H4,28,29,31)/t20-,21-,27-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 530.67 g/mol, XLogP of 1.41, 15 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[(2S)-2-[(3S)-3-amino-3-[3-(diaminomethylideneamino)propyl]-2-oxoheptanoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 56977115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).