tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate

C37H53ClN8O4 — CID 118390826

About tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate

tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate (PubChem CID 118390826) has the molecular formula C37H53ClN8O4 and a molecular weight of 709.34 g/mol. Its IUPAC name is tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate
• PubChem CID: 118390826
• Molecular Formula: C37H53ClN8O4
• Molecular Weight: 709.34 g/mol
• Exact Mass: 708.39
• IUPAC Name: tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate
• SMILES: CCCCCCNCCNC(=O)c1ccc(CN(C[C@@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1
• InChI: InChI=1S/C37H53ClN8O4/c1-6-7-8-11-18-41-19-20-42-34(47)28-16-14-26(15-17-28)23-46(36(49)50-37(3,4)5)24-27(21-29-13-10-9-12-25(29)2)22-43-35(48)30-32(39)45-33(40)31(38)44-30/h9-10,12-17,27,41H,6-8,11,18-24H2,1-5H3,(H,42,47)(H,43,48)(H4,39,40,45)/t27-/m1/s1
• InChIKey: DXMNCWCGNQSAIS-HHHXNRCGSA-N
• XLogP: 5.53
• TPSA: 177.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 18
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	709.34
LogP ≤ 5	5.53
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 tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate (CID 118390826) is tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate is CCCCCCNCCNC(=O)c1ccc(CN(C[C@@H](CNC(=O)c2nc(Cl)c(N)nc2N)Cc2ccccc2C)C(=O)OC(C)(C)C)cc1.

What is the InChIKey of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?

The InChIKey is DXMNCWCGNQSAIS-HHHXNRCGSA-N. The full InChI is InChI=1S/C37H53ClN8O4/c1-6-7-8-11-18-41-19-20-42-34(47)28-16-14-26(15-17-28)23-46(36(49)50-37(3,4)5)24-27(21-29-13-10-9-12-25(29)2)22-43-35(48)30-32(39)45-33(40)31(38)44-30/h9-10,12-17,27,41H,6-8,11,18-24H2,1-5H3,(H,42,47)(H,43,48)(H4,39,40,45)/t27-/m1/s1.

What are the key properties of tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate?

tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate has a molecular weight of 709.34 g/mol, XLogP of 5.53, 18 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2R)-2-[[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methyl]-3-(2-methylphenyl)propyl]-N-[[4-[2-(hexylamino)ethylcarbamoyl]phenyl]methyl]carbamate is sourced from PubChem (CID 118390826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).