N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide

C25H39N9O6 — CID 146257264

About N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide

N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide (PubChem CID 146257264) has the molecular formula C25H39N9O6 and a molecular weight of 561.64 g/mol. Its IUPAC name is N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
• PubChem CID: 146257264
• Molecular Formula: C25H39N9O6
• Molecular Weight: 561.64 g/mol
• Exact Mass: 561.30
• IUPAC Name: N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide
• SMILES: NCCCCC(NC(=O)C1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCN=C(N)N)C(N)=O
• InChI: InChI=1S/C25H39N9O6/c26-12-2-1-5-19(23(37)31-18(22(27)36)6-3-13-30-25(28)29)32-24(38)20-7-4-14-33(20)21(35)15-16-8-10-17(11-9-16)34(39)40/h8-11,18-20H,1-7,12-15,26H2,(H2,27,36)(H,31,37)(H,32,38)(H4,28,29,30)
• InChIKey: RFAYYMDMXXKVHT-UHFFFAOYSA-N
• XLogP: -1.23
• TPSA: 255.16 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.64
LogP ≤ 5	-1.23
H-Bond Donors ≤ 5	6
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 N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide?

The IUPAC name of N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide (CID 146257264) is N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide.

What is the SMILES notation for N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide?

The canonical SMILES for N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide is NCCCCC(NC(=O)C1CCCN1C(=O)Cc1ccc([N+](=O)[O-])cc1)C(=O)NC(CCCN=C(N)N)C(N)=O.

What is the InChIKey of N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide?

The InChIKey is RFAYYMDMXXKVHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H39N9O6/c26-12-2-1-5-19(23(37)31-18(22(27)36)6-3-13-30-25(28)29)32-24(38)20-7-4-14-33(20)21(35)15-16-8-10-17(11-9-16)34(39)40/h8-11,18-20H,1-7,12-15,26H2,(H2,27,36)(H,31,37)(H,32,38)(H4,28,29,30).

What are the key properties of N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide?

N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide has a molecular weight of 561.64 g/mol, XLogP of -1.23, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[[1-amino-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]-1-[2-(4-nitrophenyl)acetyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 146257264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).