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

C27H29N5O4S — CID 54580563

IUPAC(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-pyridin-2-ylpyrrolidin-1-yl)butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccn2)s1
InChIInChI=1S/C27H29N5O4S/c1-17-30-21-8-2-3-9-23(21)32(17)16-19-12-11-18(37-19)15-29-26(35)24(33)25(34)27(36)31-14-6-10-22(31)20-7-4-5-13-28-20/h2-5,7-9,11-13,22,24-25,33-34H,6,10,14-16H2,1H3,(H,29,35)/t22?,24-,25-/m1/s1
InChIKeyVUWGWIHIMXGVLJ-QJBRXVLMSA-N
MW519.63 g/mol
LogP2.55
Rot. Bonds8

About (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-pyridin-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-pyridin-2-ylpyrrolidin-1-yl)butanamide (PubChem CID 54580563) has the molecular formula C27H29N5O4S and a molecular weight of 519.63 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-pyridin-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-pyridin-2-ylpyrrolidin-1-yl)butanamide
PubChem CID54580563
Molecular FormulaC27H29N5O4S
Molecular Weight519.63 g/mol
Exact Mass519.19
IUPAC Name(2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-pyridin-2-ylpyrrolidin-1-yl)butanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccn2)s1
InChIInChI=1S/C27H29N5O4S/c1-17-30-21-8-2-3-9-23(21)32(17)16-19-12-11-18(37-19)15-29-26(35)24(33)25(34)27(36)31-14-6-10-22(31)20-7-4-5-13-28-20/h2-5,7-9,11-13,22,24-25,33-34H,6,10,14-16H2,1H3,(H,29,35)/t22?,24-,25-/m1/s1
InChIKeyVUWGWIHIMXGVLJ-QJBRXVLMSA-N
XLogP2.55
TPSA120.58 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.63
LogP ≤ 52.55
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-pyridin-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-pyridin-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-pyridin-2-ylpyrrolidin-1-yl)butanamide (CID 54580563) is (2R,3R)-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxo-4-(2-pyridin-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-pyridin-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-pyridin-2-ylpyrrolidin-1-yl)butanamide is Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCCC2c2ccccn2)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-pyridin-2-ylpyrrolidin-1-yl)butanamide?
The InChIKey is VUWGWIHIMXGVLJ-QJBRXVLMSA-N. The full InChI is InChI=1S/C27H29N5O4S/c1-17-30-21-8-2-3-9-23(21)32(17)16-19-12-11-18(37-19)15-29-26(35)24(33)25(34)27(36)31-14-6-10-22(31)20-7-4-5-13-28-20/h2-5,7-9,11-13,22,24-25,33-34H,6,10,14-16H2,1H3,(H,29,35)/t22?,24-,25-/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-pyridin-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-pyridin-2-ylpyrrolidin-1-yl)butanamide has a molecular weight of 519.63 g/mol, XLogP of 2.55, 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-pyridin-2-ylpyrrolidin-1-yl)butanamide is sourced from PubChem (CID 54580563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).