2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid

C31H39N3O6S — CID 158137986

IUPAC2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid
SMILESO=C(CCCCCC1=NCCC1)Cc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H39N3O6S/c35-26(11-4-1-3-9-25-10-7-19-32-25)21-23-15-17-24(18-16-23)22-28(31(37)38)33-30(36)29-14-8-20-34(29)41(39,40)27-12-5-2-6-13-27/h2,5-6,12-13,15-18,28-29H,1,3-4,7-11,14,19-22H2,(H,33,36)(H,37,38)
InChIKeyCVSKWDLCJFYVFV-UHFFFAOYSA-N
MW581.74 g/mol
LogP3.95
Rot. Bonds15

About 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid

2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid (PubChem CID 158137986) has the molecular formula C31H39N3O6S and a molecular weight of 581.74 g/mol. Its IUPAC name is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid.

Molecular Properties

Compound Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid
PubChem CID158137986
Molecular FormulaC31H39N3O6S
Molecular Weight581.74 g/mol
Exact Mass581.26
IUPAC Name2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid
SMILESO=C(CCCCCC1=NCCC1)Cc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1
InChIInChI=1S/C31H39N3O6S/c35-26(11-4-1-3-9-25-10-7-19-32-25)21-23-15-17-24(18-16-23)22-28(31(37)38)33-30(36)29-14-8-20-34(29)41(39,40)27-12-5-2-6-13-27/h2,5-6,12-13,15-18,28-29H,1,3-4,7-11,14,19-22H2,(H,33,36)(H,37,38)
InChIKeyCVSKWDLCJFYVFV-UHFFFAOYSA-N
XLogP3.95
TPSA133.21 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.74
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid?
The IUPAC name of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid (CID 158137986) is 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid.
What is the SMILES notation for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid?
The canonical SMILES for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid is O=C(CCCCCC1=NCCC1)Cc1ccc(CC(NC(=O)C2CCCN2S(=O)(=O)c2ccccc2)C(=O)O)cc1.
What is the InChIKey of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid?
The InChIKey is CVSKWDLCJFYVFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N3O6S/c35-26(11-4-1-3-9-25-10-7-19-32-25)21-23-15-17-24(18-16-23)22-28(31(37)38)33-30(36)29-14-8-20-34(29)41(39,40)27-12-5-2-6-13-27/h2,5-6,12-13,15-18,28-29H,1,3-4,7-11,14,19-22H2,(H,33,36)(H,37,38).
What are the key properties of 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid?
2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid has a molecular weight of 581.74 g/mol, XLogP of 3.95, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]-3-[4-[7-(3,4-dihydro-2H-pyrrol-5-yl)-2-oxoheptyl]phenyl]propanoic acid is sourced from PubChem (CID 158137986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).