[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid

C49H57ClN8O6 — CID 118385429

About [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid

[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid (PubChem CID 118385429) has the molecular formula C49H57ClN8O6 and a molecular weight of 889.50 g/mol. Its IUPAC name is [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid.

Molecular Properties

• Compound Name: [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid
• PubChem CID: 118385429
• Molecular Formula: C49H57ClN8O6
• Molecular Weight: 889.50 g/mol
• Exact Mass: 888.41
• IUPAC Name: [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid
• SMILES: CCCCCCN(CCNC(=O)c1ccc(CCN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)O)cc1)C(=O)OCC1c2ccccc2-c2ccccc21
• InChI: InChI=1S/C49H57ClN8O6/c1-3-4-5-12-25-57(49(63)64-31-41-39-17-10-8-15-37(39)38-16-9-11-18-40(38)41)27-24-53-46(59)35-21-19-33(20-22-35)23-26-58(48(61)62)30-34(28-36-14-7-6-13-32(36)2)29-54-47(60)42-44(51)56-45(52)43(50)55-42/h6-11,13-22,34,41H,3-5,12,23-31H2,1-2H3,(H,53,59)(H,54,60)(H,61,62)(H4,51,52,56)
• InChIKey: WFHMRQMWHKAPOO-UHFFFAOYSA-N
• XLogP: 7.98
• TPSA: 206.10 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.50
LogP ≤ 5	7.98
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid?

The IUPAC name of [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid (CID 118385429) is [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid.

What is the SMILES notation for [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid?

The canonical SMILES for [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid is CCCCCCN(CCNC(=O)c1ccc(CCN(CC(CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)O)cc1)C(=O)OCC1c2ccccc2-c2ccccc21.

What is the InChIKey of [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid?

The InChIKey is WFHMRQMWHKAPOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H57ClN8O6/c1-3-4-5-12-25-57(49(63)64-31-41-39-17-10-8-15-37(39)38-16-9-11-18-40(38)41)27-24-53-46(59)35-21-19-33(20-22-35)23-26-58(48(61)62)30-34(28-36-14-7-6-13-32(36)2)29-54-47(60)42-44(51)56-45(52)43(50)55-42/h6-11,13-22,34,41H,3-5,12,23-31H2,1-2H3,(H,53,59)(H,54,60)(H,61,62)(H4,51,52,56).

What are the key properties of [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid?

[2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid has a molecular weight of 889.50 g/mol, XLogP of 7.98, 21 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-[2-[4-[2-[9H-fluoren-9-ylmethoxycarbonyl(hexyl)amino]ethylcarbamoyl]phenyl]ethyl]carbamic acid is sourced from PubChem (CID 118385429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).