tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate

C32H36N4O4S — CID 177056490

About tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate

tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate (PubChem CID 177056490) has the molecular formula C32H36N4O4S and a molecular weight of 572.73 g/mol. Its IUPAC name is tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate
• PubChem CID: 177056490
• Molecular Formula: C32H36N4O4S
• Molecular Weight: 572.73 g/mol
• Exact Mass: 572.25
• IUPAC Name: tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate
• SMILES: CCn1c(SC(C(=O)N2CCC[C@@H]2CNC(=O)OC(C)(C)C)c2ccccc2)nc2cc3ccccc3cc2c1=O
• InChI: InChI=1S/C32H36N4O4S/c1-5-35-28(37)25-18-22-14-9-10-15-23(22)19-26(25)34-30(35)41-27(21-12-7-6-8-13-21)29(38)36-17-11-16-24(36)20-33-31(39)40-32(2,3)4/h6-10,12-15,18-19,24,27H,5,11,16-17,20H2,1-4H3,(H,33,39)/t24-,27?/m1/s1
• InChIKey: QTVVMZJCNDWBSK-DXDQHDRFSA-N
• XLogP: 5.92
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.73
LogP ≤ 5	5.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate?

The IUPAC name of tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate (CID 177056490) is tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate is CCn1c(SC(C(=O)N2CCC[C@@H]2CNC(=O)OC(C)(C)C)c2ccccc2)nc2cc3ccccc3cc2c1=O.

What is the InChIKey of tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate?

The InChIKey is QTVVMZJCNDWBSK-DXDQHDRFSA-N. The full InChI is InChI=1S/C32H36N4O4S/c1-5-35-28(37)25-18-22-14-9-10-15-23(22)19-26(25)34-30(35)41-27(21-12-7-6-8-13-21)29(38)36-17-11-16-24(36)20-33-31(39)40-32(2,3)4/h6-10,12-15,18-19,24,27H,5,11,16-17,20H2,1-4H3,(H,33,39)/t24-,27?/m1/s1.

What are the key properties of tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate?

tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate has a molecular weight of 572.73 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate is sourced from PubChem (CID 177056490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).