tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

C31H42N8O7 — CID 15021807

About tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate

tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (PubChem CID 15021807) has the molecular formula C31H42N8O7 and a molecular weight of 638.73 g/mol. Its IUPAC name is tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• PubChem CID: 15021807
• Molecular Formula: C31H42N8O7
• Molecular Weight: 638.73 g/mol
• Exact Mass: 638.32
• IUPAC Name: tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C31H42N8O7/c1-31(2,3)46-30(43)37-24(19-20-9-5-4-6-10-20)28(42)38-18-8-12-25(38)27(41)36-23(11-7-17-34-29(32)33)26(40)35-21-13-15-22(16-14-21)39(44)45/h4-6,9-10,13-16,23-25H,7-8,11-12,17-19H2,1-3H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34)/t23-,24+,25-/m0/s1
• InChIKey: DSOGAGCVSJPNNY-GVAUOCQISA-N
• XLogP: 2.20
• TPSA: 224.38 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	638.73
LogP ≤ 5	2.20
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	8

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'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate (CID 15021807) is tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

The InChIKey is DSOGAGCVSJPNNY-GVAUOCQISA-N. The full InChI is InChI=1S/C31H42N8O7/c1-31(2,3)46-30(43)37-24(19-20-9-5-4-6-10-20)28(42)38-18-8-12-25(38)27(41)36-23(11-7-17-34-29(32)33)26(40)35-21-13-15-22(16-14-21)39(44)45/h4-6,9-10,13-16,23-25H,7-8,11-12,17-19H2,1-3H3,(H,35,40)(H,36,41)(H,37,43)(H4,32,33,34)/t23-,24+,25-/m0/s1.

What are the key properties of tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate?

tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate has a molecular weight of 638.73 g/mol, XLogP of 2.20, 13 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-1-[(2S)-2-[[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate is sourced from PubChem (CID 15021807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).