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

C25H28N6O4S2 — CID 54583527

IUPAC(2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(N)n2)s1
InChIInChI=1S/C25H28N6O4S2/c1-14-28-17-5-2-3-6-19(17)31(14)12-16-9-8-15(37-16)11-27-23(34)21(32)22(33)24(35)30-10-4-7-20(30)18-13-36-25(26)29-18/h2-3,5-6,8-9,13,20-22,32-33H,4,7,10-12H2,1H3,(H2,26,29)(H,27,34)/t20-,21-,22-/m1/s1
InChIKeyQPCJRMTVZKFMEM-YPAWHYETSA-N
MW540.67 g/mol
LogP2.19
Rot. Bonds8

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

(2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (PubChem CID 54583527) has the molecular formula C25H28N6O4S2 and a molecular weight of 540.67 g/mol. Its IUPAC name is (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.

Molecular Properties

Compound Name(2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
PubChem CID54583527
Molecular FormulaC25H28N6O4S2
Molecular Weight540.67 g/mol
Exact Mass540.16
IUPAC Name(2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide
SMILESCc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(N)n2)s1
InChIInChI=1S/C25H28N6O4S2/c1-14-28-17-5-2-3-6-19(17)31(14)12-16-9-8-15(37-16)11-27-23(34)21(32)22(33)24(35)30-10-4-7-20(30)18-13-36-25(26)29-18/h2-3,5-6,8-9,13,20-22,32-33H,4,7,10-12H2,1H3,(H2,26,29)(H,27,34)/t20-,21-,22-/m1/s1
InChIKeyQPCJRMTVZKFMEM-YPAWHYETSA-N
XLogP2.19
TPSA146.60 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.67
LogP ≤ 52.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The IUPAC name of (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide (CID 54583527) is (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide.
What is the SMILES notation for (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The canonical SMILES for (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is Cc1nc2ccccc2n1Cc1ccc(CNC(=O)[C@H](O)[C@@H](O)C(=O)N2CCC[C@@H]2c2csc(N)n2)s1.
What is the InChIKey of (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
The InChIKey is QPCJRMTVZKFMEM-YPAWHYETSA-N. The full InChI is InChI=1S/C25H28N6O4S2/c1-14-28-17-5-2-3-6-19(17)31(14)12-16-9-8-15(37-16)11-27-23(34)21(32)22(33)24(35)30-10-4-7-20(30)18-13-36-25(26)29-18/h2-3,5-6,8-9,13,20-22,32-33H,4,7,10-12H2,1H3,(H2,26,29)(H,27,34)/t20-,21-,22-/m1/s1.
What are the key properties of (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide?
(2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide has a molecular weight of 540.67 g/mol, XLogP of 2.19, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-2,3-dihydroxy-N-[[5-[(2-methylbenzimidazol-1-yl)methyl]thiophen-2-yl]methyl]-4-oxobutanamide is sourced from PubChem (CID 54583527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).