N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide

C30H47N9O4 — CID 130405280

About N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide

N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide (PubChem CID 130405280) has the molecular formula C30H47N9O4 and a molecular weight of 597.77 g/mol. Its IUPAC name is N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
• PubChem CID: 130405280
• Molecular Formula: C30H47N9O4
• Molecular Weight: 597.77 g/mol
• Exact Mass: 597.38
• IUPAC Name: N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide
• SMILES: CC(C)CC(NC(=O)C(CCCCN)NC(=O)c1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C#N
• InChI: InChI=1S/C30H47N9O4/c1-20(2)18-25(38-27(41)23(13-6-7-15-31)36-26(40)21-10-4-3-5-11-21)28(42)37-24(14-8-16-35-30(33)34)29(43)39-17-9-12-22(39)19-32/h3-5,10-11,20,22-25H,6-9,12-18,31H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)(H4,33,34,35)
• InChIKey: CUYXZHXSRWHIJA-UHFFFAOYSA-N
• XLogP: 0.50
• TPSA: 221.82 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 17
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	597.77
LogP ≤ 5	0.50
H-Bond Donors ≤ 5	6
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'}

Frequently Asked Questions

What is the IUPAC name of N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The IUPAC name of N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide (CID 130405280) is N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide.

What is the SMILES notation for N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The canonical SMILES for N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide is CC(C)CC(NC(=O)C(CCCCN)NC(=O)c1ccccc1)C(=O)NC(CCCN=C(N)N)C(=O)N1CCCC1C#N.

What is the InChIKey of N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

The InChIKey is CUYXZHXSRWHIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H47N9O4/c1-20(2)18-25(38-27(41)23(13-6-7-15-31)36-26(40)21-10-4-3-5-11-21)28(42)37-24(14-8-16-35-30(33)34)29(43)39-17-9-12-22(39)19-32/h3-5,10-11,20,22-25H,6-9,12-18,31H2,1-2H3,(H,36,40)(H,37,42)(H,38,41)(H4,33,34,35).

What are the key properties of N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide?

N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide has a molecular weight of 597.77 g/mol, XLogP of 0.50, 17 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-amino-1-[[1-[[1-(2-cyanopyrrolidin-1-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-1-oxohexan-2-yl]benzamide is sourced from PubChem (CID 130405280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).