5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid

C40H41ClN6O7S — CID 135857286

IUPAC5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3CSC(CCCCC(=O)O)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C40H41ClN6O7S/c1-45-24-28(36(44-45)31-23-29(41)15-18-33(31)48)14-11-26-12-16-30(17-13-26)42-38(51)32-25-55-34(9-5-6-10-35(49)50)47(32)39(52)37(27-7-3-2-4-8-27)43-40(53)46-19-21-54-22-20-46/h2-4,7-8,12-13,15-18,23-24,32,34,37,48H,5-6,9-10,19-22,25H2,1H3,(H,42,51)(H,43,53)(H,49,50)/t32-,34?,37+/m0/s1
InChIKeyNCZSVCJBLKFBSL-YGDRVXQDSA-N
MW785.32 g/mol
LogP5.48
Rot. Bonds11

About 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid

5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid (PubChem CID 135857286) has the molecular formula C40H41ClN6O7S and a molecular weight of 785.32 g/mol. Its IUPAC name is 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid.

Molecular Properties

Compound Name5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid
PubChem CID135857286
Molecular FormulaC40H41ClN6O7S
Molecular Weight785.32 g/mol
Exact Mass784.24
IUPAC Name5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid
SMILESCn1cc(C#Cc2ccc(NC(=O)[C@@H]3CSC(CCCCC(=O)O)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1
InChIInChI=1S/C40H41ClN6O7S/c1-45-24-28(36(44-45)31-23-29(41)15-18-33(31)48)14-11-26-12-16-30(17-13-26)42-38(51)32-25-55-34(9-5-6-10-35(49)50)47(32)39(52)37(27-7-3-2-4-8-27)43-40(53)46-19-21-54-22-20-46/h2-4,7-8,12-13,15-18,23-24,32,34,37,48H,5-6,9-10,19-22,25H2,1H3,(H,42,51)(H,43,53)(H,49,50)/t32-,34?,37+/m0/s1
InChIKeyNCZSVCJBLKFBSL-YGDRVXQDSA-N
XLogP5.48
TPSA166.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500785.32
LogP ≤ 55.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The IUPAC name of 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid (CID 135857286) is 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid.
What is the SMILES notation for 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The canonical SMILES for 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid is Cn1cc(C#Cc2ccc(NC(=O)[C@@H]3CSC(CCCCC(=O)O)N3C(=O)[C@H](NC(=O)N3CCOCC3)c3ccccc3)cc2)c(-c2cc(Cl)ccc2O)n1.
What is the InChIKey of 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid?
The InChIKey is NCZSVCJBLKFBSL-YGDRVXQDSA-N. The full InChI is InChI=1S/C40H41ClN6O7S/c1-45-24-28(36(44-45)31-23-29(41)15-18-33(31)48)14-11-26-12-16-30(17-13-26)42-38(51)32-25-55-34(9-5-6-10-35(49)50)47(32)39(52)37(27-7-3-2-4-8-27)43-40(53)46-19-21-54-22-20-46/h2-4,7-8,12-13,15-18,23-24,32,34,37,48H,5-6,9-10,19-22,25H2,1H3,(H,42,51)(H,43,53)(H,49,50)/t32-,34?,37+/m0/s1.
What are the key properties of 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid?
5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid has a molecular weight of 785.32 g/mol, XLogP of 5.48, 11 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4R)-4-[[4-[2-[3-(5-chloro-2-hydroxyphenyl)-1-methylpyrazol-4-yl]ethynyl]phenyl]carbamoyl]-3-[(2R)-2-(morpholine-4-carbonylamino)-2-phenylacetyl]-1,3-thiazolidin-2-yl]pentanoic acid is sourced from PubChem (CID 135857286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).