(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

C19H28N8O5 — CID 15060326

About (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide

(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (PubChem CID 15060326) has the molecular formula C19H28N8O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• PubChem CID: 15060326
• Molecular Formula: C19H28N8O5
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.22
• IUPAC Name: (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide
• SMILES: NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)Nc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C19H28N8O5/c20-11-16(28)26-10-2-4-15(26)18(30)25-14(3-1-9-23-19(21)22)17(29)24-12-5-7-13(8-6-12)27(31)32/h5-8,14-15H,1-4,9-11,20H2,(H,24,29)(H,25,30)(H4,21,22,23)/t14-,15-/m0/s1
• InChIKey: AXEDRPDTZPQOTF-GJZGRUSLSA-N
• XLogP: -0.98
• TPSA: 212.07 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	-0.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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 (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The IUPAC name of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide (CID 15060326) is (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide.

What is the SMILES notation for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The canonical SMILES for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is NCC(=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 (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

The InChIKey is AXEDRPDTZPQOTF-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H28N8O5/c20-11-16(28)26-10-2-4-15(26)18(30)25-14(3-1-9-23-19(21)22)17(29)24-12-5-7-13(8-6-12)27(31)32/h5-8,14-15H,1-4,9-11,20H2,(H,24,29)(H,25,30)(H4,21,22,23)/t14-,15-/m0/s1.

What are the key properties of (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide?

(2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide has a molecular weight of 448.48 g/mol, XLogP of -0.98, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-(2-aminoacetyl)-N-[(2S)-5-(diaminomethylideneamino)-1-(4-nitroanilino)-1-oxopentan-2-yl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 15060326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).