(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide

C27H29N7O4S — CID 54581886

IUPAC(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H29N7O4S/c1-17(18-7-9-20(10-8-18)34-14-4-12-29-34)30-25(37)23(35)24(36)26(38)33-13-3-6-22(33)21-16-39-27(32-21)31-19-5-2-11-28-15-19/h2,4-5,7-12,14-17,22-24,35-36H,3,6,13H2,1H3,(H,30,37)(H,31,32)/t17-,22-,23-,24-/m1/s1
InChIKeyZAHVPBWMKQVFIS-SFUZCSOBSA-N
MW547.64 g/mol
LogP2.73
Rot. Bonds9

About (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide

(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide (PubChem CID 54581886) has the molecular formula C27H29N7O4S and a molecular weight of 547.64 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide
PubChem CID54581886
Molecular FormulaC27H29N7O4S
Molecular Weight547.64 g/mol
Exact Mass547.20
IUPAC Name(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide
SMILESC[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(-n2cccn2)cc1
InChIInChI=1S/C27H29N7O4S/c1-17(18-7-9-20(10-8-18)34-14-4-12-29-34)30-25(37)23(35)24(36)26(38)33-13-3-6-22(33)21-16-39-27(32-21)31-19-5-2-11-28-15-19/h2,4-5,7-12,14-17,22-24,35-36H,3,6,13H2,1H3,(H,30,37)(H,31,32)/t17-,22-,23-,24-/m1/s1
InChIKeyZAHVPBWMKQVFIS-SFUZCSOBSA-N
XLogP2.73
TPSA145.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 52.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide (CID 54581886) is (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide is C[C@@H](NC(=O)[C@H](O)[C@@H](O)C(=O)N1CCC[C@@H]1c1csc(Nc2cccnc2)n1)c1ccc(-n2cccn2)cc1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide?
The InChIKey is ZAHVPBWMKQVFIS-SFUZCSOBSA-N. The full InChI is InChI=1S/C27H29N7O4S/c1-17(18-7-9-20(10-8-18)34-14-4-12-29-34)30-25(37)23(35)24(36)26(38)33-13-3-6-22(33)21-16-39-27(32-21)31-19-5-2-11-28-15-19/h2,4-5,7-12,14-17,22-24,35-36H,3,6,13H2,1H3,(H,30,37)(H,31,32)/t17-,22-,23-,24-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide?
(2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide has a molecular weight of 547.64 g/mol, XLogP of 2.73, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]-4-[(2R)-2-[2-(pyridin-3-ylamino)-1,3-thiazol-4-yl]pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 54581886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).