ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C26H40N6O5 — CID 131719054

About ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 131719054) has the molecular formula C26H40N6O5 and a molecular weight of 516.64 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 131719054
• Molecular Formula: C26H40N6O5
• Molecular Weight: 516.64 g/mol
• Exact Mass: 516.31
• IUPAC Name: ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CCCN1CCC[C@]1(C(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC
• InChI: InChI=1S/C26H40N6O5/c1-3-15-32-16-9-13-26(32,23(35)30-20(18-33)12-8-14-29-24(27)28)22(34)21(31-25(36)37-4-2)17-19-10-6-5-7-11-19/h5-7,10-11,18,20-21H,3-4,8-9,12-17H2,1-2H3,(H,30,35)(H,31,36)(H4,27,28,29)/t20-,21-,26+/m0/s1
• InChIKey: HZPXSOZQBIXRBS-ISJBWFOZSA-N
• XLogP: 0.89
• TPSA: 169.21 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.64
LogP ≤ 5	0.89
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 131719054) is ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CCCN1CCC[C@]1(C(=O)N[C@H](C=O)CCCN=C(N)N)C(=O)[C@H](Cc1ccccc1)NC(=O)OCC.

What is the InChIKey of ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is HZPXSOZQBIXRBS-ISJBWFOZSA-N. The full InChI is InChI=1S/C26H40N6O5/c1-3-15-32-16-9-13-26(32,23(35)30-20(18-33)12-8-14-29-24(27)28)22(34)21(31-25(36)37-4-2)17-19-10-6-5-7-11-19/h5-7,10-11,18,20-21H,3-4,8-9,12-17H2,1-2H3,(H,30,35)(H,31,36)(H4,27,28,29)/t20-,21-,26+/m0/s1.

What are the key properties of ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

ethyl N-[(2S)-1-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 516.64 g/mol, XLogP of 0.89, 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-[(2R)-2-[[(2S)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]-1-propylpyrrolidin-2-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 131719054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).