3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid

C27H29N3O4S — CID 2513090

IUPAC3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
SMILESC[C@@H](Sc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C27H29N3O4S/c1-18(24(31)28-15-14-19-8-4-2-5-9-19)35-27-29-23-16-21(26(33)34)12-13-22(23)25(32)30(27)17-20-10-6-3-7-11-20/h3,6-8,10-13,16,18H,2,4-5,9,14-15,17H2,1H3,(H,28,31)(H,33,34)/t18-/m1/s1
InChIKeyRGWAGJMRNGHWAV-GOSISDBHSA-N
MW491.61 g/mol
LogP4.63
Rot. Bonds9

About 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid

3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid (PubChem CID 2513090) has the molecular formula C27H29N3O4S and a molecular weight of 491.61 g/mol. Its IUPAC name is 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid.

Molecular Properties

Compound Name3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
PubChem CID2513090
Molecular FormulaC27H29N3O4S
Molecular Weight491.61 g/mol
Exact Mass491.19
IUPAC Name3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
SMILESC[C@@H](Sc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1
InChIInChI=1S/C27H29N3O4S/c1-18(24(31)28-15-14-19-8-4-2-5-9-19)35-27-29-23-16-21(26(33)34)12-13-22(23)25(32)30(27)17-20-10-6-3-7-11-20/h3,6-8,10-13,16,18H,2,4-5,9,14-15,17H2,1H3,(H,28,31)(H,33,34)/t18-/m1/s1
InChIKeyRGWAGJMRNGHWAV-GOSISDBHSA-N
XLogP4.63
TPSA101.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.61
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-benzyl-2-[1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid
CID 4830951
2-(3-butyl-4-oxoquinazolin-2-yl)sulfanyl-N-[2-(cyclohexen-1-yl)ethyl]propanamide
CID 42970539
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-methoxyethyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 7856966
N-[2-(cyclohexen-1-yl)ethyl]-2-(3-methyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 18076608
2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-propylpropanamide
CID 46621128
(2S)-N-[2-(cyclohexen-1-yl)ethyl]-2-(3-cyclopropyl-4-oxoquinazolin-2-yl)sulfanylpropanamide
CID 8980500
(2R)-N-[2-(cyclohexen-1-yl)ethyl]-2-[3-(2-fluorophenyl)-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2087753
(2S)-N-carbamoyl-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2651394
2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanyl-N-(2,2,2-trifluoroethyl)propanamide
CID 112780256
(2R)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanyl-N-cyclopentylpropanamide
CID 7582219
(2S)-2-[3-[2-(cyclohexen-1-yl)ethyl]-4-oxoquinazolin-2-yl]sulfanylpropanamide
CID 2682489
N-[2-(cyclohexen-1-yl)ethyl]-2-[4-oxo-3-(pyridin-3-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 27734552

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The IUPAC name of 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid (CID 2513090) is 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid.
What is the SMILES notation for 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The canonical SMILES for 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid is C[C@@H](Sc1nc2cc(C(=O)O)ccc2c(=O)n1Cc1ccccc1)C(=O)NCCC1=CCCCC1.
What is the InChIKey of 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
The InChIKey is RGWAGJMRNGHWAV-GOSISDBHSA-N. The full InChI is InChI=1S/C27H29N3O4S/c1-18(24(31)28-15-14-19-8-4-2-5-9-19)35-27-29-23-16-21(26(33)34)12-13-22(23)25(32)30(27)17-20-10-6-3-7-11-20/h3,6-8,10-13,16,18H,2,4-5,9,14-15,17H2,1H3,(H,28,31)(H,33,34)/t18-/m1/s1.
What are the key properties of 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid?
3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid has a molecular weight of 491.61 g/mol, XLogP of 4.63, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-2-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-1-oxopropan-2-yl]sulfanyl-4-oxoquinazoline-7-carboxylic acid is sourced from PubChem (CID 2513090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).