N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide

C23H37N7O6 — CID 142076217

About N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide

N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide (PubChem CID 142076217) has the molecular formula C23H37N7O6 and a molecular weight of 507.59 g/mol. Its IUPAC name is N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide.

Molecular Properties

• Compound Name: N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide
• PubChem CID: 142076217
• Molecular Formula: C23H37N7O6
• Molecular Weight: 507.59 g/mol
• Exact Mass: 507.28
• IUPAC Name: N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide
• SMILES: CCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)CC
• InChI: InChI=1S/C23H37N7O6/c1-4-14(3)20(23(34)28-18(8-6-7-11-24)22(33)27-13-19(25)31)29-21(32)16-12-15(30(35)36)9-10-17(16)26-5-2/h9-10,12,14,18,20,26H,4-8,11,13,24H2,1-3H3,(H2,25,31)(H,27,33)(H,28,34)(H,29,32)
• InChIKey: YIOAUKCEHFRKIJ-UHFFFAOYSA-N
• XLogP: 0.39
• TPSA: 211.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.59
LogP ≤ 5	0.39
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': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide?

The IUPAC name of N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide (CID 142076217) is N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide.

What is the SMILES notation for N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide?

The canonical SMILES for N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide is CCNc1ccc([N+](=O)[O-])cc1C(=O)NC(C(=O)NC(CCCCN)C(=O)NCC(N)=O)C(C)CC.

What is the InChIKey of N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide?

The InChIKey is YIOAUKCEHFRKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N7O6/c1-4-14(3)20(23(34)28-18(8-6-7-11-24)22(33)27-13-19(25)31)29-21(32)16-12-15(30(35)36)9-10-17(16)26-5-2/h9-10,12,14,18,20,26H,4-8,11,13,24H2,1-3H3,(H2,25,31)(H,27,33)(H,28,34)(H,29,32).

What are the key properties of N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide?

N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide has a molecular weight of 507.59 g/mol, XLogP of 0.39, 16 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-[[6-amino-1-[(2-amino-2-oxoethyl)amino]-1-oxohexan-2-yl]amino]-3-methyl-1-oxopentan-2-yl]-2-(ethylamino)-5-nitrobenzamide is sourced from PubChem (CID 142076217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).