tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate

C28H37ClN8O4 — CID 91245633

About tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate

tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate (PubChem CID 91245633) has the molecular formula C28H37ClN8O4 and a molecular weight of 585.11 g/mol. Its IUPAC name is tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate
• PubChem CID: 91245633
• Molecular Formula: C28H37ClN8O4
• Molecular Weight: 585.11 g/mol
• Exact Mass: 584.26
• IUPAC Name: tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate
• SMILES: [H]/N=C(\N)N(CCCCc1ccc2cc(OCCCNC(=O)OC(C)(C)C)ccc2c1)C(=O)c1nc(Cl)c(N)nc1N
• InChI: InChI=1S/C28H37ClN8O4/c1-28(2,3)41-27(39)34-12-6-14-40-20-11-10-18-15-17(8-9-19(18)16-20)7-4-5-13-37(26(32)33)25(38)21-23(30)36-24(31)22(29)35-21/h8-11,15-16H,4-7,12-14H2,1-3H3,(H3,32,33)(H,34,39)(H4,30,31,36)
• InChIKey: DJCJGJUUSGRXNF-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 195.56 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	585.11
LogP ≤ 5	4.10
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-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate?

The IUPAC name of tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate (CID 91245633) is tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate.

What is the SMILES notation for tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate?

The canonical SMILES for tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate is [H]/N=C(\N)N(CCCCc1ccc2cc(OCCCNC(=O)OC(C)(C)C)ccc2c1)C(=O)c1nc(Cl)c(N)nc1N.

What is the InChIKey of tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate?

The InChIKey is DJCJGJUUSGRXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37ClN8O4/c1-28(2,3)41-27(39)34-12-6-14-40-20-11-10-18-15-17(8-9-19(18)16-20)7-4-5-13-37(26(32)33)25(38)21-23(30)36-24(31)22(29)35-21/h8-11,15-16H,4-7,12-14H2,1-3H3,(H3,32,33)(H,34,39)(H4,30,31,36).

What are the key properties of tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate?

tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate has a molecular weight of 585.11 g/mol, XLogP of 4.10, 11 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[3-[6-[4-[carbamimidoyl-(3,5-diamino-6-chloropyrazine-2-carbonyl)amino]butyl]naphthalen-2-yl]oxypropyl]carbamate is sourced from PubChem (CID 91245633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).