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

C32H42ClN9O4 — CID 169109725

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

tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate (PubChem CID 169109725) has the molecular formula C32H42ClN9O4 and a molecular weight of 652.20 g/mol. Its IUPAC name is tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate
• PubChem CID: 169109725
• Molecular Formula: C32H42ClN9O4
• Molecular Weight: 652.20 g/mol
• Exact Mass: 651.30
• IUPAC Name: tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate
• SMILES: CC(C)(C)OC(=O)NCCNC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1
• InChI: InChI=1S/C32H42ClN9O4/c1-32(2,3)46-31(45)39-19-18-37-24(43)16-11-21-9-14-23(15-10-21)22-12-7-20(8-13-22)6-4-5-17-38-30(36)42-29(44)25-27(34)41-28(35)26(33)40-25/h7-10,12-15H,4-6,11,16-19H2,1-3H3,(H,37,43)(H,39,45)(H4,34,35,41)(H3,36,38,42,44)
• InChIKey: YVFIRLZVAGHBKN-UHFFFAOYSA-N
• XLogP: 3.60
• TPSA: 212.73 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	652.20
LogP ≤ 5	3.60
H-Bond Donors ≤ 5	6
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-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate?

The IUPAC name of tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate (CID 169109725) is tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate.

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

The canonical SMILES for tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCNC(=O)CCc1ccc(-c2ccc(CCCC/N=C(\N)NC(=O)c3nc(Cl)c(N)nc3N)cc2)cc1.

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

The InChIKey is YVFIRLZVAGHBKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42ClN9O4/c1-32(2,3)46-31(45)39-19-18-37-24(43)16-11-21-9-14-23(15-10-21)22-12-7-20(8-13-22)6-4-5-17-38-30(36)42-29(44)25-27(34)41-28(35)26(33)40-25/h7-10,12-15H,4-6,11,16-19H2,1-3H3,(H,37,43)(H,39,45)(H4,34,35,41)(H3,36,38,42,44).

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

tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate has a molecular weight of 652.20 g/mol, XLogP of 3.60, 13 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[3-[4-[4-[4-[[amino-[(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]methylidene]amino]butyl]phenyl]phenyl]propanoylamino]ethyl]carbamate is sourced from PubChem (CID 169109725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).