N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide

C24H29N5O6S2 — CID 123288637

IUPACN-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NS(C)(=O)=O)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H29N5O6S2/c1-15(16-6-8-17(9-7-16)29-12-4-10-25-29)13-20(30)21(31)22(32)23(33)28-11-3-5-19(28)18-14-36-24(26-18)27-37(2,34)35/h4,6-10,12,14-15,19,21-22,31-32H,3,5,11,13H2,1-2H3,(H,26,27)/t15-,19+,21-,22+/m0/s1
InChIKeyWMYSVSYMLHTJRX-YWASFDNLSA-N
MW547.66 g/mol
LogP1.85
Rot. Bonds10

About N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide

N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide (PubChem CID 123288637) has the molecular formula C24H29N5O6S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide
PubChem CID123288637
Molecular FormulaC24H29N5O6S2
Molecular Weight547.66 g/mol
Exact Mass547.16
IUPAC NameN-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide
SMILESC[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NS(C)(=O)=O)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C24H29N5O6S2/c1-15(16-6-8-17(9-7-16)29-12-4-10-25-29)13-20(30)21(31)22(32)23(33)28-11-3-5-19(28)18-14-36-24(26-18)27-37(2,34)35/h4,6-10,12,14-15,19,21-22,31-32H,3,5,11,13H2,1-2H3,(H,26,27)/t15-,19+,21-,22+/m0/s1
InChIKeyWMYSVSYMLHTJRX-YWASFDNLSA-N
XLogP1.85
TPSA154.72 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 51.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide?
The IUPAC name of N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide (CID 123288637) is N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide.
What is the SMILES notation for N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide?
The canonical SMILES for N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide is C[C@@H](CC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(NS(C)(=O)=O)n1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide?
The InChIKey is WMYSVSYMLHTJRX-YWASFDNLSA-N. The full InChI is InChI=1S/C24H29N5O6S2/c1-15(16-6-8-17(9-7-16)29-12-4-10-25-29)13-20(30)21(31)22(32)23(33)28-11-3-5-19(28)18-14-36-24(26-18)27-37(2,34)35/h4,6-10,12,14-15,19,21-22,31-32H,3,5,11,13H2,1-2H3,(H,26,27)/t15-,19+,21-,22+/m0/s1.
What are the key properties of N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide?
N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide has a molecular weight of 547.66 g/mol, XLogP of 1.85, 10 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2R)-1-[(2R,3R,6S)-2,3-dihydroxy-4-oxo-6-(4-pyrazol-1-ylphenyl)heptanoyl]pyrrolidin-2-yl]-1,3-thiazol-2-yl]methanesulfonamide is sourced from PubChem (CID 123288637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).