(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

C28H27Cl2N3O6S — CID 10282280

IUPAC(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O6S/c29-21-8-4-9-22(30)24(21)25(34)32-19-12-10-18(11-13-19)16-23(26(35)36)33-27(37)28(14-5-15-31-17-28)40(38,39)20-6-2-1-3-7-20/h1-4,6-13,23,31H,5,14-17H2,(H,32,34)(H,33,37)(H,35,36)/t23-,28?/m0/s1
InChIKeyYECQPPDRORMNRX-UHFKCPIBSA-N
MW604.51 g/mol
LogP3.95
Rot. Bonds9

About (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid

(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (PubChem CID 10282280) has the molecular formula C28H27Cl2N3O6S and a molecular weight of 604.51 g/mol. Its IUPAC name is (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.

Molecular Properties

Compound Name(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
PubChem CID10282280
Molecular FormulaC28H27Cl2N3O6S
Molecular Weight604.51 g/mol
Exact Mass603.10
IUPAC Name(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid
SMILESO=C(Nc1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1)c1c(Cl)cccc1Cl
InChIInChI=1S/C28H27Cl2N3O6S/c29-21-8-4-9-22(30)24(21)25(34)32-19-12-10-18(11-13-19)16-23(26(35)36)33-27(37)28(14-5-15-31-17-28)40(38,39)20-6-2-1-3-7-20/h1-4,6-13,23,31H,5,14-17H2,(H,32,34)(H,33,37)(H,35,36)/t23-,28?/m0/s1
InChIKeyYECQPPDRORMNRX-UHFKCPIBSA-N
XLogP3.95
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.51
LogP ≤ 53.95
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The IUPAC name of (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid (CID 10282280) is (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid.
What is the SMILES notation for (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The canonical SMILES for (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is O=C(Nc1ccc(C[C@H](NC(=O)C2(S(=O)(=O)c3ccccc3)CCCNC2)C(=O)O)cc1)c1c(Cl)cccc1Cl.
What is the InChIKey of (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
The InChIKey is YECQPPDRORMNRX-UHFKCPIBSA-N. The full InChI is InChI=1S/C28H27Cl2N3O6S/c29-21-8-4-9-22(30)24(21)25(34)32-19-12-10-18(11-13-19)16-23(26(35)36)33-27(37)28(14-5-15-31-17-28)40(38,39)20-6-2-1-3-7-20/h1-4,6-13,23,31H,5,14-17H2,(H,32,34)(H,33,37)(H,35,36)/t23-,28?/m0/s1.
What are the key properties of (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid?
(2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid has a molecular weight of 604.51 g/mol, XLogP of 3.95, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[3-(benzenesulfonyl)piperidine-3-carbonyl]amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoic acid is sourced from PubChem (CID 10282280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).