benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate

C27H29ClN8O4 — CID 87276632

About benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate

benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate (PubChem CID 87276632) has the molecular formula C27H29ClN8O4 and a molecular weight of 565.03 g/mol. Its IUPAC name is benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate.

Molecular Properties

• Compound Name: benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate
• PubChem CID: 87276632
• Molecular Formula: C27H29ClN8O4
• Molecular Weight: 565.03 g/mol
• Exact Mass: 564.20
• IUPAC Name: benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate
• SMILES: Nc1nc(N)c(C(=O)NC2=NCC(c3ccccc3C(=O)CCCCNC(=O)OCc3ccccc3)N2)nc1Cl
• InChI: InChI=1S/C27H29ClN8O4/c28-22-24(30)35-23(29)21(34-22)25(38)36-26-32-14-19(33-26)17-10-4-5-11-18(17)20(37)12-6-7-13-31-27(39)40-15-16-8-2-1-3-9-16/h1-5,8-11,19H,6-7,12-15H2,(H,31,39)(H4,29,30,35)(H2,32,33,36,38)
• InChIKey: IBFSERSIQVXILP-UHFFFAOYSA-N
• XLogP: 3.00
• TPSA: 186.71 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.03
LogP ≤ 5	3.00
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate?

The IUPAC name of benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate (CID 87276632) is benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate.

What is the SMILES notation for benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate?

The canonical SMILES for benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate is Nc1nc(N)c(C(=O)NC2=NCC(c3ccccc3C(=O)CCCCNC(=O)OCc3ccccc3)N2)nc1Cl.

What is the InChIKey of benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate?

The InChIKey is IBFSERSIQVXILP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29ClN8O4/c28-22-24(30)35-23(29)21(34-22)25(38)36-26-32-14-19(33-26)17-10-4-5-11-18(17)20(37)12-6-7-13-31-27(39)40-15-16-8-2-1-3-9-16/h1-5,8-11,19H,6-7,12-15H2,(H,31,39)(H4,29,30,35)(H2,32,33,36,38).

What are the key properties of benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate?

benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate has a molecular weight of 565.03 g/mol, XLogP of 3.00, 10 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl N-[5-[2-[2-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]-4,5-dihydro-1H-imidazol-5-yl]phenyl]-5-oxopentyl]carbamate is sourced from PubChem (CID 87276632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).