4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid

C31H32N4O5S — CID 177056219

IUPAC4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCCn1c(SC(C(=O)N2CCC[C@H]2CNC(=O)CCC(=O)O)c2ccccc2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C31H32N4O5S/c1-2-34-29(39)24-17-21-11-6-7-12-22(21)18-25(24)33-31(34)41-28(20-9-4-3-5-10-20)30(40)35-16-8-13-23(35)19-32-26(36)14-15-27(37)38/h3-7,9-12,17-18,23,28H,2,8,13-16,19H2,1H3,(H,32,36)(H,37,38)/t23-,28?/m0/s1
InChIKeyGDPFIOQMQNWGQS-UHFKCPIBSA-N
MW572.69 g/mol
LogP4.38
Rot. Bonds10

About 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid

4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid (PubChem CID 177056219) has the molecular formula C31H32N4O5S and a molecular weight of 572.69 g/mol. Its IUPAC name is 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid.

Molecular Properties

Compound Name4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
PubChem CID177056219
Molecular FormulaC31H32N4O5S
Molecular Weight572.69 g/mol
Exact Mass572.21
IUPAC Name4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid
SMILESCCn1c(SC(C(=O)N2CCC[C@H]2CNC(=O)CCC(=O)O)c2ccccc2)nc2cc3ccccc3cc2c1=O
InChIInChI=1S/C31H32N4O5S/c1-2-34-29(39)24-17-21-11-6-7-12-22(21)18-25(24)33-31(34)41-28(20-9-4-3-5-10-20)30(40)35-16-8-13-23(35)19-32-26(36)14-15-27(37)38/h3-7,9-12,17-18,23,28H,2,8,13-16,19H2,1H3,(H,32,36)(H,37,38)/t23-,28?/m0/s1
InChIKeyGDPFIOQMQNWGQS-UHFKCPIBSA-N
XLogP4.38
TPSA121.60 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.69
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid?
The IUPAC name of 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid (CID 177056219) is 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid.
What is the SMILES notation for 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid?
The canonical SMILES for 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid is CCn1c(SC(C(=O)N2CCC[C@H]2CNC(=O)CCC(=O)O)c2ccccc2)nc2cc3ccccc3cc2c1=O.
What is the InChIKey of 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid?
The InChIKey is GDPFIOQMQNWGQS-UHFKCPIBSA-N. The full InChI is InChI=1S/C31H32N4O5S/c1-2-34-29(39)24-17-21-11-6-7-12-22(21)18-25(24)33-31(34)41-28(20-9-4-3-5-10-20)30(40)35-16-8-13-23(35)19-32-26(36)14-15-27(37)38/h3-7,9-12,17-18,23,28H,2,8,13-16,19H2,1H3,(H,32,36)(H,37,38)/t23-,28?/m0/s1.
What are the key properties of 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid?
4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid has a molecular weight of 572.69 g/mol, XLogP of 4.38, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S)-1-[2-(3-ethyl-4-oxobenzo[g]quinazolin-2-yl)sulfanyl-2-phenylacetyl]pyrrolidin-2-yl]methylamino]-4-oxobutanoic acid is sourced from PubChem (CID 177056219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).