(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

C26H28N4O7S — CID 22901114

IUPAC(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)C(=O)O)cc1
InChIInChI=1S/C26H28N4O7S/c1-29(2)26(34)37-19-12-10-17(11-13-19)16-20(25(32)33)28-24(31)21-8-5-15-30(21)38(35,36)22-9-3-6-18-7-4-14-27-23(18)22/h3-4,6-7,9-14,20-21H,5,8,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-,21-/m0/s1
InChIKeyKTVFQWOFMUNRRJ-SFTDATJTSA-N
MW540.60 g/mol
LogP2.26
Rot. Bonds8

About (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (PubChem CID 22901114) has the molecular formula C26H28N4O7S and a molecular weight of 540.60 g/mol. Its IUPAC name is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.

Molecular Properties

Compound Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
PubChem CID22901114
Molecular FormulaC26H28N4O7S
Molecular Weight540.60 g/mol
Exact Mass540.17
IUPAC Name(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
SMILESCN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)C(=O)O)cc1
InChIInChI=1S/C26H28N4O7S/c1-29(2)26(34)37-19-12-10-17(11-13-19)16-20(25(32)33)28-24(31)21-8-5-15-30(21)38(35,36)22-9-3-6-18-7-4-14-27-23(18)22/h3-4,6-7,9-14,20-21H,5,8,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-,21-/m0/s1
InChIKeyKTVFQWOFMUNRRJ-SFTDATJTSA-N
XLogP2.26
TPSA146.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.60
LogP ≤ 52.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901105
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-morpholin-4-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 22901118
propan-2-yl (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-[(5-methyl-1H-pyrazol-4-yl)sulfonyl]pyrrolidine-2-carbonyl]amino]propanoate
CID 22901217
(2S)-2-[[(2S)-1-(4-methoxyphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-phenylpropanoic acid
CID 12968250
(2S)-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(pyrrolidine-1-carbonyloxy)phenyl]propanoic acid
CID 10301396
N-[(4-chlorophenyl)methyl]-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 123756072
(2S)-3-(4-methoxyphenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129666
(2S)-2-(cyclohexanecarbonylamino)-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 142014823
(2S)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-[4-(4-pyridin-2-ylpiperazine-1-carbonyl)oxyphenyl]propanoic acid
CID 22901170
[4-[(2S)-3-(1-adamantylamino)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]-3-oxopropyl]phenyl] N,N-dimethylcarbamate
CID 22901189
(2S)-N-(furan-2-ylmethyl)-1-quinolin-8-ylsulfonylpyrrolidine-2-carboxamide
CID 51035281
(2S)-2-[[(2S)-1-benzyl-5-oxopyrrolidine-2-carbonyl]amino]-3-[4-(dimethylcarbamoyloxy)phenyl]propanoic acid
CID 21349554

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The IUPAC name of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid (CID 22901114) is (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid.
What is the SMILES notation for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The canonical SMILES for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is CN(C)C(=O)Oc1ccc(C[C@H](NC(=O)[C@@H]2CCCN2S(=O)(=O)c2cccc3cccnc23)C(=O)O)cc1.
What is the InChIKey of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
The InChIKey is KTVFQWOFMUNRRJ-SFTDATJTSA-N. The full InChI is InChI=1S/C26H28N4O7S/c1-29(2)26(34)37-19-12-10-17(11-13-19)16-20(25(32)33)28-24(31)21-8-5-15-30(21)38(35,36)22-9-3-6-18-7-4-14-27-23(18)22/h3-4,6-7,9-14,20-21H,5,8,15-16H2,1-2H3,(H,28,31)(H,32,33)/t20-,21-/m0/s1.
What are the key properties of (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid?
(2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid has a molecular weight of 540.60 g/mol, XLogP of 2.26, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-3-[4-(dimethylcarbamoyloxy)phenyl]-2-[[(2S)-1-quinolin-8-ylsulfonylpyrrolidine-2-carbonyl]amino]propanoic acid is sourced from PubChem (CID 22901114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).