5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide

C35H54N6O6 — CID 144646320

About 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide

5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide (PubChem CID 144646320) has the molecular formula C35H54N6O6 and a molecular weight of 654.85 g/mol. Its IUPAC name is 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide.

Molecular Properties

• Compound Name: 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
• PubChem CID: 144646320
• Molecular Formula: C35H54N6O6
• Molecular Weight: 654.85 g/mol
• Exact Mass: 654.41
• IUPAC Name: 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide
• SMILES: C=C(C)C(O)c1cc(NC(=O)[C@H](CC(C)C)NC(=O)c2cc(NC(=O)CN)ccc2OCCCCCN)ccc1OCCCCCN
• InChI: InChI=1S/C35H54N6O6/c1-23(2)19-29(35(45)40-26-12-13-30(46-17-9-5-7-15-36)27(20-26)33(43)24(3)4)41-34(44)28-21-25(39-32(42)22-38)11-14-31(28)47-18-10-6-8-16-37/h11-14,20-21,23,29,33,43H,3,5-10,15-19,22,36-38H2,1-2,4H3,(H,39,42)(H,40,45)(H,41,44)/t29-,33?/m0/s1
• InChIKey: VUVXHEQQTBVXFM-WXTKOERCSA-N
• XLogP: 3.99
• TPSA: 204.05 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 9
• Rotatable Bonds: 22
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.85
LogP ≤ 5	3.99
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?

The IUPAC name of 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide (CID 144646320) is 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide.

What is the SMILES notation for 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?

The canonical SMILES for 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide is C=C(C)C(O)c1cc(NC(=O)[C@H](CC(C)C)NC(=O)c2cc(NC(=O)CN)ccc2OCCCCCN)ccc1OCCCCCN.

What is the InChIKey of 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?

The InChIKey is VUVXHEQQTBVXFM-WXTKOERCSA-N. The full InChI is InChI=1S/C35H54N6O6/c1-23(2)19-29(35(45)40-26-12-13-30(46-17-9-5-7-15-36)27(20-26)33(43)24(3)4)41-34(44)28-21-25(39-32(42)22-38)11-14-31(28)47-18-10-6-8-16-37/h11-14,20-21,23,29,33,43H,3,5-10,15-19,22,36-38H2,1-2,4H3,(H,39,42)(H,40,45)(H,41,44)/t29-,33?/m0/s1.

What are the key properties of 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide?

5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide has a molecular weight of 654.85 g/mol, XLogP of 3.99, 22 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2-aminoacetyl)amino]-2-(5-aminopentoxy)-N-[(2S)-1-[4-(5-aminopentoxy)-3-(1-hydroxy-2-methylprop-2-enyl)anilino]-4-methyl-1-oxopentan-2-yl]benzamide is sourced from PubChem (CID 144646320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).