1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid

C25H34N4O6 — CID 163519595

IUPAC1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CC(N2Cc3ccccc3NC2=O)CC1C(=O)O
InChIInChI=1S/C25H34N4O6/c1-25(2,3)20(27-24(34)35-17-9-5-6-10-17)21(30)29-14-16(12-19(29)22(31)32)28-13-15-8-4-7-11-18(15)26-23(28)33/h4,7-8,11,16-17,19-20H,5-6,9-10,12-14H2,1-3H3,(H,26,33)(H,27,34)(H,31,32)/t16?,19?,20-/m1/s1
InChIKeyDJQLIDWPPZQENB-RRWXTXHCSA-N
MW486.57 g/mol
LogP3.17
Rot. Bonds5

About 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid

1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid (PubChem CID 163519595) has the molecular formula C25H34N4O6 and a molecular weight of 486.57 g/mol. Its IUPAC name is 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
PubChem CID163519595
Molecular FormulaC25H34N4O6
Molecular Weight486.57 g/mol
Exact Mass486.25
IUPAC Name1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid
SMILESCC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CC(N2Cc3ccccc3NC2=O)CC1C(=O)O
InChIInChI=1S/C25H34N4O6/c1-25(2,3)20(27-24(34)35-17-9-5-6-10-17)21(30)29-14-16(12-19(29)22(31)32)28-13-15-8-4-7-11-18(15)26-23(28)33/h4,7-8,11,16-17,19-20H,5-6,9-10,12-14H2,1-3H3,(H,26,33)(H,27,34)(H,31,32)/t16?,19?,20-/m1/s1
InChIKeyDJQLIDWPPZQENB-RRWXTXHCSA-N
XLogP3.17
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.57
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

bromobenzene;1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-methoxypyrrolidine-2-carboxylic acid;ethane
CID 143734988
(4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxypyrrolidine-2-carboxylic acid
CID 70266559
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-isoquinolin-1-yloxypyrrolidine-2-carboxylic acid
CID 70266282
(5S,8S)-7-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-3-oxo-2-phenyl-2,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 59547314
1-O-tert-butyl 2-O-methyl (2S,4R)-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-1,2-dicarboxylate
CID 71199592
methyl 1-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-hydroxypyrrolidine-2-carboxylate
CID 66928828
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(7-methoxy-2-phenylquinolin-4-yl)oxypyrrolidine-2-carboxylic acid
CID 59127595
(2S,4R)-1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-[[2-(furan-3-yl)-4-pyridinyl]oxy]pyrrolidine-2-carboxylic acid
CID 58593832
1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-4-(4-phenylphenyl)pyrrolidine-2-carboxylic acid
CID 91222217
(5S,8S)-3-(3-chlorophenyl)-7-[2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-2-oxo-1-oxa-3,7-diazaspiro[4.4]nonane-8-carboxylic acid
CID 68672329
(2S,4R)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethoxy)-1-[(2S)-3,3-dimethyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]pyrrolidine-2-carboxylic acid
CID 143358699
cyclopentyl N-[1-[4-(4,5-diphenyltriazol-2-yl)-2-[[2-ethenyl-1-(2-phenylethylcarbamoyl)cyclopropyl]carbamoyl]pyrrolidin-1-yl]-3,3-dimethyl-1-oxobutan-2-yl]carbamate
CID 24809532

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid (CID 163519595) is 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid is CC(C)(C)[C@H](NC(=O)OC1CCCC1)C(=O)N1CC(N2Cc3ccccc3NC2=O)CC1C(=O)O.
What is the InChIKey of 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid?
The InChIKey is DJQLIDWPPZQENB-RRWXTXHCSA-N. The full InChI is InChI=1S/C25H34N4O6/c1-25(2,3)20(27-24(34)35-17-9-5-6-10-17)21(30)29-14-16(12-19(29)22(31)32)28-13-15-8-4-7-11-18(15)26-23(28)33/h4,7-8,11,16-17,19-20H,5-6,9-10,12-14H2,1-3H3,(H,26,33)(H,27,34)(H,31,32)/t16?,19?,20-/m1/s1.
What are the key properties of 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid?
1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid has a molecular weight of 486.57 g/mol, XLogP of 3.17, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-(cyclopentyloxycarbonylamino)-3,3-dimethylbutanoyl]-4-(2-oxo-1,4-dihydroquinazolin-3-yl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 163519595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).