tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate

C24H34ClN9O4 — CID 91328971

About tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate

tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate (PubChem CID 91328971) has the molecular formula C24H34ClN9O4 and a molecular weight of 548.05 g/mol. Its IUPAC name is tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate
• PubChem CID: 91328971
• Molecular Formula: C24H34ClN9O4
• Molecular Weight: 548.05 g/mol
• Exact Mass: 547.24
• IUPAC Name: tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCC(=O)N(CCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)c1ccccc1
• InChI: InChI=1S/C24H34ClN9O4/c1-24(2,3)38-23(37)30-13-11-16(35)34(15-9-5-4-6-10-15)14-8-7-12-29-22(28)33-21(36)17-19(26)32-20(27)18(25)31-17/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,30,37)(H4,26,27,32)(H3,28,29,33,36)
• InChIKey: VAXLIMMOBLSTBM-UHFFFAOYSA-N
• XLogP: 2.07
• TPSA: 203.94 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	548.05
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

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 tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate (CID 91328971) is tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate is CC(C)(C)OC(=O)NCCC(=O)N(CCCC/N=C(\N)NC(=O)c1nc(Cl)c(N)nc1N)c1ccccc1.

What is the InChIKey of tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate?

The InChIKey is VAXLIMMOBLSTBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34ClN9O4/c1-24(2,3)38-23(37)30-13-11-16(35)34(15-9-5-4-6-10-15)14-8-7-12-29-22(28)33-21(36)17-19(26)32-20(27)18(25)31-17/h4-6,9-10H,7-8,11-14H2,1-3H3,(H,30,37)(H4,26,27,32)(H3,28,29,33,36).

What are the key properties of tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate?

tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate has a molecular weight of 548.05 g/mol, XLogP of 2.07, 10 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[N-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]anilino]-3-oxopropyl]carbamate is sourced from PubChem (CID 91328971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).