1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid

C26H29ClF2N4O8S2 — CID 67155307

IUPAC1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F)C(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)s1
InChIInChI=1S/C26H29ClF2N4O8S2/c27-20-8-7-18(42-20)23(35)30-14-16(24(36)32-12-9-15(10-13-32)25(37)38)31-43(39,40)19-5-3-4-17(22(19)41-26(28)29)33-11-2-1-6-21(33)34/h3-5,7-8,15-16,26,31H,1-2,6,9-14H2,(H,30,35)(H,37,38)/t16-/m0/s1
InChIKeyWTQVUOUUCVSLGS-INIZCTEOSA-N
MW663.12 g/mol
LogP2.92
Rot. Bonds11

About 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid

1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid (PubChem CID 67155307) has the molecular formula C26H29ClF2N4O8S2 and a molecular weight of 663.12 g/mol. Its IUPAC name is 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid
PubChem CID67155307
Molecular FormulaC26H29ClF2N4O8S2
Molecular Weight663.12 g/mol
Exact Mass662.11
IUPAC Name1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid
SMILESO=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F)C(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)s1
InChIInChI=1S/C26H29ClF2N4O8S2/c27-20-8-7-18(42-20)23(35)30-14-16(24(36)32-12-9-15(10-13-32)25(37)38)31-43(39,40)19-5-3-4-17(22(19)41-26(28)29)33-11-2-1-6-21(33)34/h3-5,7-8,15-16,26,31H,1-2,6,9-14H2,(H,30,35)(H,37,38)/t16-/m0/s1
InChIKeyWTQVUOUUCVSLGS-INIZCTEOSA-N
XLogP2.92
TPSA162.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.12
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid (CID 67155307) is 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid is O=C(NC[C@H](NS(=O)(=O)c1cccc(N2CCCCC2=O)c1OC(F)F)C(=O)N1CCC(C(=O)O)CC1)c1ccc(Cl)s1.
What is the InChIKey of 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
The InChIKey is WTQVUOUUCVSLGS-INIZCTEOSA-N. The full InChI is InChI=1S/C26H29ClF2N4O8S2/c27-20-8-7-18(42-20)23(35)30-14-16(24(36)32-12-9-15(10-13-32)25(37)38)31-43(39,40)19-5-3-4-17(22(19)41-26(28)29)33-11-2-1-6-21(33)34/h3-5,7-8,15-16,26,31H,1-2,6,9-14H2,(H,30,35)(H,37,38)/t16-/m0/s1.
What are the key properties of 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid?
1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid has a molecular weight of 663.12 g/mol, XLogP of 2.92, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-3-[(5-chlorothiophene-2-carbonyl)amino]-2-[[2-(difluoromethoxy)-3-(2-oxopiperidin-1-yl)phenyl]sulfonylamino]propanoyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 67155307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).