ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

C25H38N6O5 — CID 57117037

About ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 57117037) has the molecular formula C25H38N6O5 and a molecular weight of 502.62 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 57117037
• Molecular Formula: C25H38N6O5
• Molecular Weight: 502.62 g/mol
• Exact Mass: 502.29
• IUPAC Name: ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](CC)(CCCN=C(N)N)C(=O)C(=O)[C@@H]1CCCN1
• InChI: InChI=1S/C25H38N6O5/c1-3-25(13-9-15-29-23(26)27,21(33)20(32)18-12-8-14-28-18)31-22(34)19(30-24(35)36-4-2)16-17-10-6-5-7-11-17/h5-7,10-11,18-19,28H,3-4,8-9,12-16H2,1-2H3,(H,30,35)(H,31,34)(H4,26,27,29)/t18-,19-,25-/m0/s1
• InChIKey: FKJIUAACLQHSIO-MHPIHPPYSA-N
• XLogP: 0.55
• TPSA: 178.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.62
LogP ≤ 5	0.55
H-Bond Donors ≤ 5	5
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-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 57117037) is ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is CCOC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@](CC)(CCCN=C(N)N)C(=O)C(=O)[C@@H]1CCCN1.

What is the InChIKey of ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is FKJIUAACLQHSIO-MHPIHPPYSA-N. The full InChI is InChI=1S/C25H38N6O5/c1-3-25(13-9-15-29-23(26)27,21(33)20(32)18-12-8-14-28-18)31-22(34)19(30-24(35)36-4-2)16-17-10-6-5-7-11-17/h5-7,10-11,18-19,28H,3-4,8-9,12-16H2,1-2H3,(H,30,35)(H,31,34)(H4,26,27,29)/t18-,19-,25-/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate?

ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 502.62 g/mol, XLogP of 0.55, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[(3S)-6-(diaminomethylideneamino)-3-ethyl-1,2-dioxo-1-[(2S)-pyrrolidin-2-yl]hexan-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 57117037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).