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

C26H28N4O4S2 — CID 54586420

IUPAC(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccs2)s1
InChIInChI=1S/C26H28N4O4S2/c1-16-28-19-6-2-3-7-20(19)30(16)15-18-11-10-17(36-18)14-27-25(33)23(31)24(32)26(34)29-12-4-8-21(29)22-9-5-13-35-22/h2-3,5-7,9-11,13,21,23-24,31-32H,4,8,12,14-15H2,1H3,(H,27,33)/t21?,23-,24-/m1/s1
InChIKeyBKRSALHFUQRNDH-MXNGKVSJSA-N
MW524.67 g/mol
LogP3.22
Rot. Bonds8

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

(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanamide (PubChem CID 54586420) has the molecular formula C26H28N4O4S2 and a molecular weight of 524.67 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-thiophen-2-ylpyrrolidin-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-thiophen-2-ylpyrrolidin-1-yl)butanamide
PubChem CID54586420
Molecular FormulaC26H28N4O4S2
Molecular Weight524.67 g/mol
Exact Mass524.16
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccs2)s1
InChIInChI=1S/C26H28N4O4S2/c1-16-28-19-6-2-3-7-20(19)30(16)15-18-11-10-17(36-18)14-27-25(33)23(31)24(32)26(34)29-12-4-8-21(29)22-9-5-13-35-22/h2-3,5-7,9-11,13,21,23-24,31-32H,4,8,12,14-15H2,1H3,(H,27,33)/t21?,23-,24-/m1/s1
InChIKeyBKRSALHFUQRNDH-MXNGKVSJSA-N
XLogP3.22
TPSA107.69 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.22
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-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-thiophen-2-ylpyrrolidin-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-thiophen-2-ylpyrrolidin-1-yl)butanamide (CID 54586420) is (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-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-thiophen-2-ylpyrrolidin-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-thiophen-2-ylpyrrolidin-1-yl)butanamide is Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2cccs2)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-thiophen-2-ylpyrrolidin-1-yl)butanamide?
The InChIKey is BKRSALHFUQRNDH-MXNGKVSJSA-N. The full InChI is InChI=1S/C26H28N4O4S2/c1-16-28-19-6-2-3-7-20(19)30(16)15-18-11-10-17(36-18)14-27-25(33)23(31)24(32)26(34)29-12-4-8-21(29)22-9-5-13-35-22/h2-3,5-7,9-11,13,21,23-24,31-32H,4,8,12,14-15H2,1H3,(H,27,33)/t21?,23-,24-/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-thiophen-2-ylpyrrolidin-1-yl)butanamide?
(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-thiophen-2-ylpyrrolidin-1-yl)butanamide has a molecular weight of 524.67 g/mol, XLogP of 3.22, 8 rotatable bonds, 3 hydrogen bond donors, and 8 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-thiophen-2-ylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 54586420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).