2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid

C30H38N4O6S — CID 159765070

IUPAC2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\C)CCCCC1CCN(c2ccc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)C1=O
InChIInChI=1S/C30H38N4O6S/c1-21(31)8-5-6-9-23-17-19-33(29(23)36)24-15-13-22(14-16-24)20-26(30(37)38)32-28(35)27-12-7-18-34(27)41(39,40)25-10-3-2-4-11-25/h2-4,10-11,13-16,23,26-27,31H,5-9,12,17-20H2,1H3,(H,32,35)(H,37,38)/b31-21+/t23?,26?,27-/m0/s1
InChIKeySLLLKIYRJBBCIR-QGVNXCOBSA-N
MW582.72 g/mol
LogP3.60
Rot. Bonds13

About 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid (PubChem CID 159765070) has the molecular formula C30H38N4O6S and a molecular weight of 582.72 g/mol. Its IUPAC name is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid
PubChem CID159765070
Molecular FormulaC30H38N4O6S
Molecular Weight582.72 g/mol
Exact Mass582.25
IUPAC Name2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid
SMILES[H]/N=C(\C)CCCCC1CCN(c2ccc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)C1=O
InChIInChI=1S/C30H38N4O6S/c1-21(31)8-5-6-9-23-17-19-33(29(23)36)24-15-13-22(14-16-24)20-26(30(37)38)32-28(35)27-12-7-18-34(27)41(39,40)25-10-3-2-4-11-25/h2-4,10-11,13-16,23,26-27,31H,5-9,12,17-20H2,1H3,(H,32,35)(H,37,38)/b31-21+/t23?,26?,27-/m0/s1
InChIKeySLLLKIYRJBBCIR-QGVNXCOBSA-N
XLogP3.60
TPSA147.94 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.72
LogP ≤ 53.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-(7-iminooctoxy)phenyl]propanoic acid
CID 159765068
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)phenyl]phenyl]propanoic acid
CID 162123651
(2S)-3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[4-(phenylcarbamoylamino)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 159731696
3-[4-(8-imino-2-oxononyl)phenyl]-2-[[(2S)-1-[3-methyl-5-(trifluoromethyl)phenyl]sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 157221902
(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
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
(2S)-3-(4-chlorophenyl)-2-[[(2S)-1-(4-methylphenyl)sulfonylpyrrolidine-2-carbonyl]amino]propanoic acid
CID 21129661
(2S)-3-amino-2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]propanoic acid
CID 131965367
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-6-[[3-(2-iminopropyl)benzoyl]amino]-5-oxohexanoic acid
CID 157317644
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid
CID 158137986
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[2-oxo-7-(2,3,4,5-tetrahydropyridin-6-yl)heptyl]phenyl]propanoic acid
CID 160650777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid?
The IUPAC name of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid (CID 159765070) is 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid?
The canonical SMILES for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid is [H]/N=C(\C)CCCCC1CCN(c2ccc(CC(NC(=O)[C@@H]3CCCN3S(=O)(=O)c3ccccc3)C(=O)O)cc2)C1=O.
What is the InChIKey of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid?
The InChIKey is SLLLKIYRJBBCIR-QGVNXCOBSA-N. The full InChI is InChI=1S/C30H38N4O6S/c1-21(31)8-5-6-9-23-17-19-33(29(23)36)24-15-13-22(14-16-24)20-26(30(37)38)32-28(35)27-12-7-18-34(27)41(39,40)25-10-3-2-4-11-25/h2-4,10-11,13-16,23,26-27,31H,5-9,12,17-20H2,1H3,(H,32,35)(H,37,38)/b31-21+/t23?,26?,27-/m0/s1.
What are the key properties of 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid?
2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid has a molecular weight of 582.72 g/mol, XLogP of 3.60, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[3-(5-iminohexyl)-2-oxopyrrolidin-1-yl]phenyl]propanoic acid is sourced from PubChem (CID 159765070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).