(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

C26H26Cl2N4O6S — CID 70188213

IUPAC(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1
InChIInChI=1S/C26H26Cl2N4O6S/c1-2-11-29-26(36)30-18-6-4-8-20(14-18)39(37,38)32-19-7-3-5-16(12-19)23(15-24(33)34)31-25(35)17-9-10-21(27)22(28)13-17/h3-10,12-14,23,32H,2,11,15H2,1H3,(H,31,35)(H,33,34)(H2,29,30,36)/t23-/m1/s1
InChIKeySGOQJRODPMCDPM-HSZRJFAPSA-N
MW593.49 g/mol
LogP5.27
Rot. Bonds11

About (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid

(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (PubChem CID 70188213) has the molecular formula C26H26Cl2N4O6S and a molecular weight of 593.49 g/mol. Its IUPAC name is (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.

Molecular Properties

Compound Name(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
PubChem CID70188213
Molecular FormulaC26H26Cl2N4O6S
Molecular Weight593.49 g/mol
Exact Mass592.10
IUPAC Name(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
SMILESCCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1
InChIInChI=1S/C26H26Cl2N4O6S/c1-2-11-29-26(36)30-18-6-4-8-20(14-18)39(37,38)32-19-7-3-5-16(12-19)23(15-24(33)34)31-25(35)17-9-10-21(27)22(28)13-17/h3-10,12-14,23,32H,2,11,15H2,1H3,(H,31,35)(H,33,34)(H2,29,30,36)/t23-/m1/s1
InChIKeySGOQJRODPMCDPM-HSZRJFAPSA-N
XLogP5.27
TPSA153.70 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500593.49
LogP ≤ 55.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-3-(2-methylpropoxycarbonylamino)-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 70189339
(3R)-3-[[4-[2-[6-(2,5-dioxopyrrol-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 171621763
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propylbenzamide
CID 17495670
(3R)-3-[[4-[2-[6-(2,5-dioxo-3-sulfanylpyrrolidin-1-yl)hexanoylamino]ethylcarbamoylamino]phenyl]carbamoylamino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid
CID 171621751
1-[3-[(3,4-dichlorophenyl)sulfamoyl]phenyl]-3-(4-methylphenyl)urea
CID 70667544
1-[3-[(4-methoxyphenyl)sulfamoyl]phenyl]-3-propylurea
CID 4803273
3-[(3,4-dichlorophenyl)sulfonylamino]-N-propan-2-ylbenzamide
CID 27648381
3-[3-[[3-(diaminomethylideneamino)phenyl]sulfonylamino]phenyl]-3-[(4-phenylbenzoyl)amino]propanoic acid
CID 70188246
3-[(3,4-dichlorophenyl)sulfonylamino]-N-pentylbenzamide
CID 7908049
N-(2-benzamidoethyl)-3-[(3,4-dichlorophenyl)sulfonylamino]benzamide
CID 24659997
1-[3-(1-aminoethyl)phenyl]-3-propylurea
CID 43210542
3-[3-[benzenesulfonyl-(diaminomethylideneamino)amino]phenyl]-3-[(3,4-dichlorobenzoyl)amino]propanoic acid
CID 70189481

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The IUPAC name of (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid (CID 70188213) is (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid.
What is the SMILES notation for (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The canonical SMILES for (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is CCCNC(=O)Nc1cccc(S(=O)(=O)Nc2cccc([C@@H](CC(=O)O)NC(=O)c3ccc(Cl)c(Cl)c3)c2)c1.
What is the InChIKey of (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
The InChIKey is SGOQJRODPMCDPM-HSZRJFAPSA-N. The full InChI is InChI=1S/C26H26Cl2N4O6S/c1-2-11-29-26(36)30-18-6-4-8-20(14-18)39(37,38)32-19-7-3-5-16(12-19)23(15-24(33)34)31-25(35)17-9-10-21(27)22(28)13-17/h3-10,12-14,23,32H,2,11,15H2,1H3,(H,31,35)(H,33,34)(H2,29,30,36)/t23-/m1/s1.
What are the key properties of (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid?
(3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid has a molecular weight of 593.49 g/mol, XLogP of 5.27, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[(3,4-dichlorobenzoyl)amino]-3-[3-[[3-(propylcarbamoylamino)phenyl]sulfonylamino]phenyl]propanoic acid is sourced from PubChem (CID 70188213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).