4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

C29H31ClFN3O6S — CID 58778497

IUPAC4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C1CSc2cccc(C(=O)Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3Cl)c2N1
InChIInChI=1S/C29H31ClFN3O6S/c30-22-10-16(4-9-23(22)32-28(37)21-2-1-3-24-27(21)33-25(35)15-41-24)11-26(36)34-13-18(31)12-19(34)14-40-20-7-5-17(6-8-20)29(38)39/h1-4,9-10,17-20H,5-8,11-15H2,(H,32,37)(H,33,35)(H,38,39)/t17?,18-,19-,20?/m0/s1
InChIKeyBVFKWKLPVBSKRP-NUVZVAJJSA-N
MW604.10 g/mol
LogP4.78
Rot. Bonds8

About 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid

4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (PubChem CID 58778497) has the molecular formula C29H31ClFN3O6S and a molecular weight of 604.10 g/mol. Its IUPAC name is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
PubChem CID58778497
Molecular FormulaC29H31ClFN3O6S
Molecular Weight604.10 g/mol
Exact Mass603.16
IUPAC Name4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid
SMILESO=C1CSc2cccc(C(=O)Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3Cl)c2N1
InChIInChI=1S/C29H31ClFN3O6S/c30-22-10-16(4-9-23(22)32-28(37)21-2-1-3-24-27(21)33-25(35)15-41-24)11-26(36)34-13-18(31)12-19(34)14-40-20-7-5-17(6-8-20)29(38)39/h1-4,9-10,17-20H,5-8,11-15H2,(H,32,37)(H,33,35)(H,38,39)/t17?,18-,19-,20?/m0/s1
InChIKeyBVFKWKLPVBSKRP-NUVZVAJJSA-N
XLogP4.78
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.10
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

CID 17859459
CID 17859459
CID 68087125
CID 68087125

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid (CID 58778497) is 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is O=C1CSc2cccc(C(=O)Nc3ccc(CC(=O)N4C[C@@H](F)C[C@H]4COC4CCC(C(=O)O)CC4)cc3Cl)c2N1.
What is the InChIKey of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
The InChIKey is BVFKWKLPVBSKRP-NUVZVAJJSA-N. The full InChI is InChI=1S/C29H31ClFN3O6S/c30-22-10-16(4-9-23(22)32-28(37)21-2-1-3-24-27(21)33-25(35)15-41-24)11-26(36)34-13-18(31)12-19(34)14-40-20-7-5-17(6-8-20)29(38)39/h1-4,9-10,17-20H,5-8,11-15H2,(H,32,37)(H,33,35)(H,38,39)/t17?,18-,19-,20?/m0/s1.
What are the key properties of 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid?
4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid has a molecular weight of 604.10 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,4S)-1-[2-[3-chloro-4-[(3-oxo-4H-1,4-benzothiazine-5-carbonyl)amino]phenyl]acetyl]-4-fluoropyrrolidin-2-yl]methoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 58778497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).