(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

C23H26N6O4S — CID 54582835

IUPAC(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2C=CCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
InChIKeyFHKSWOLIQBUJCL-LMFCIFFHSA-N
MW482.57 g/mol
LogP1.41
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide

(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (PubChem CID 54582835) has the molecular formula C23H26N6O4S and a molecular weight of 482.57 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
PubChem CID54582835
Molecular FormulaC23H26N6O4S
Molecular Weight482.57 g/mol
Exact Mass482.17
IUPAC Name(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide
SMILESCNc1nc([C@H]2C=CCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1
InChIInChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1
InChIKeyFHKSWOLIQBUJCL-LMFCIFFHSA-N
XLogP1.41
TPSA132.61 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.57
LogP ≤ 51.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide (CID 54582835) is (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is CNc1nc([C@H]2C=CCN2C(=O)[C@H](O)[C@@H](O)C(=O)N[C@H](C)c2ccc(-n3cccn3)cc2)cs1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
The InChIKey is FHKSWOLIQBUJCL-LMFCIFFHSA-N. The full InChI is InChI=1S/C23H26N6O4S/c1-14(15-6-8-16(9-7-15)29-12-4-10-25-29)26-21(32)19(30)20(31)22(33)28-11-3-5-18(28)17-13-34-23(24-2)27-17/h3-10,12-14,18-20,30-31H,11H2,1-2H3,(H,24,27)(H,26,32)/t14-,18-,19-,20-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide?
(2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide has a molecular weight of 482.57 g/mol, XLogP of 1.41, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-4-[(2R)-2-[2-(methylamino)-1,3-thiazol-4-yl]-2,5-dihydropyrrol-1-yl]-4-oxo-N-[(1R)-1-(4-pyrazol-1-ylphenyl)ethyl]butanamide is sourced from PubChem (CID 54582835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).