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 |
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| PubChem CID | 177056490 |
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| Molecular Formula | C32H36N4O4S |
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| Molecular Weight | 572.73 g/mol |
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| Exact Mass | 572.25 |
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| IUPAC Name | tert-butyl N-[[(2R)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methyl]carbamate |
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| SMILES | CCn1c(SC(C(=O)N2CCC[C@@H]2CNC(=O)OC(C)(C)C)c2ccccc2)nc2cc3ccccc3cc2c1=O |
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| 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 |
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| InChIKey | QTVVMZJCNDWBSK-DXDQHDRFSA-N |
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| XLogP | 5.92 |
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| TPSA | 93.53 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 41 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| 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'} |
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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).