(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide

C25H27N5O4S2 — CID 54580564

IUPAC(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2nccs2)s1
InChIInChI=1S/C25H27N5O4S2/c1-15-28-18-5-2-3-6-19(18)30(15)14-17-9-8-16(36-17)13-27-23(33)21(31)22(32)25(34)29-11-4-7-20(29)24-26-10-12-35-24/h2-3,5-6,8-10,12,20-22,31-32H,4,7,11,13-14H2,1H3,(H,27,33)/t20?,21-,22-/m1/s1
InChIKeyUHOWMAXXCAHFSD-HRUVVLKGSA-N
MW525.66 g/mol
LogP2.61
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide

(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide (PubChem CID 54580564) has the molecular formula C25H27N5O4S2 and a molecular weight of 525.66 g/mol. Its IUPAC name is (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide.

Molecular Properties

Compound Name(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide
PubChem CID54580564
Molecular FormulaC25H27N5O4S2
Molecular Weight525.66 g/mol
Exact Mass525.15
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2nccs2)s1
InChIInChI=1S/C25H27N5O4S2/c1-15-28-18-5-2-3-6-19(18)30(15)14-17-9-8-16(36-17)13-27-23(33)21(31)22(32)25(34)29-11-4-7-20(29)24-26-10-12-35-24/h2-3,5-6,8-10,12,20-22,31-32H,4,7,11,13-14H2,1H3,(H,27,33)/t20?,21-,22-/m1/s1
InChIKeyUHOWMAXXCAHFSD-HRUVVLKGSA-N
XLogP2.61
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.66
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-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-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide?
The IUPAC name of (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide (CID 54580564) is (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide.
What is the SMILES notation for (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide?
The canonical SMILES for (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide is Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2nccs2)s1.
What is the InChIKey of (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide?
The InChIKey is UHOWMAXXCAHFSD-HRUVVLKGSA-N. The full InChI is InChI=1S/C25H27N5O4S2/c1-15-28-18-5-2-3-6-19(18)30(15)14-17-9-8-16(36-17)13-27-23(33)21(31)22(32)25(34)29-11-4-7-20(29)24-26-10-12-35-24/h2-3,5-6,8-10,12,20-22,31-32H,4,7,11,13-14H2,1H3,(H,27,33)/t20?,21-,22-/m1/s1.
What are the key properties of (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide?
(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide has a molecular weight of 525.66 g/mol, XLogP of 2.61, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-[2-(1,3-thiazol-2-yl)pyrrolidin-1-yl]butanamide is sourced from PubChem (CID 54580564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).