tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate

C34H41ClN6O4 — CID 173213548

About tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate

tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate (PubChem CID 173213548) has the molecular formula C34H41ClN6O4 and a molecular weight of 633.19 g/mol. Its IUPAC name is tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate
• PubChem CID: 173213548
• Molecular Formula: C34H41ClN6O4
• Molecular Weight: 633.19 g/mol
• Exact Mass: 632.29
• IUPAC Name: tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate
• SMILES: [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(CNC(=O)C2CC(CCCc3ccccc3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1
• InChI: InChI=1S/C34H41ClN6O4/c1-34(2,3)45-33(44)40-29(36)23-17-15-22(16-18-23)20-37-31(42)26-19-24(12-7-11-21-9-5-4-6-10-21)27-28(35)39-30(32(43)41(26)27)38-25-13-8-14-25/h4-6,9-10,15-18,24-26H,7-8,11-14,19-20H2,1-3H3,(H,37,42)(H,38,39)(H2,36,40,44)
• InChIKey: BBYCBPUDXGQRRO-UHFFFAOYSA-N
• XLogP: 6.08
• TPSA: 138.20 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.19
LogP ≤ 5	6.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate?

The IUPAC name of tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate (CID 173213548) is tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate is [H]/N=C(\NC(=O)OC(C)(C)C)c1ccc(CNC(=O)C2CC(CCCc3ccccc3)c3c(Cl)nc(NC4CCC4)c(=O)n32)cc1.

What is the InChIKey of tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate?

The InChIKey is BBYCBPUDXGQRRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H41ClN6O4/c1-34(2,3)45-33(44)40-29(36)23-17-15-22(16-18-23)20-37-31(42)26-19-24(12-7-11-21-9-5-4-6-10-21)27-28(35)39-30(32(43)41(26)27)38-25-13-8-14-25/h4-6,9-10,15-18,24-26H,7-8,11-14,19-20H2,1-3H3,(H,37,42)(H,38,39)(H2,36,40,44).

What are the key properties of tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate?

tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate has a molecular weight of 633.19 g/mol, XLogP of 6.08, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[[1-chloro-3-(cyclobutylamino)-4-oxo-8-(3-phenylpropyl)-7,8-dihydro-6H-pyrrolo[1,2-a]pyrazine-6-carbonyl]amino]methyl]benzenecarboximidoyl]carbamate is sourced from PubChem (CID 173213548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).