3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide

C30H33FN4O7S — CID 70569312

IUPAC3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
SMILESCOc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/C30H33FN4O7S/c1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31/h7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t24-,28-/m1/s1
InChIKeyPGLNGCBNUKACED-UFHPHHKVSA-N
MW612.68 g/mol
LogP3.82
Rot. Bonds10

About 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide

3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide (PubChem CID 70569312) has the molecular formula C30H33FN4O7S and a molecular weight of 612.68 g/mol. Its IUPAC name is 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
PubChem CID70569312
Molecular FormulaC30H33FN4O7S
Molecular Weight612.68 g/mol
Exact Mass612.21
IUPAC Name3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide
SMILESCOc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC
InChIInChI=1S/C30H33FN4O7S/c1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31/h7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t24-,28-/m1/s1
InChIKeyPGLNGCBNUKACED-UFHPHHKVSA-N
XLogP3.82
TPSA157.13 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500612.68
LogP ≤ 53.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide?
The IUPAC name of 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide (CID 70569312) is 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide.
What is the SMILES notation for 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide?
The canonical SMILES for 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide is COc1ccc([C@@H](Nc2cc(C(N)=O)ccc2F)C(=O)N2CCC[C@@H]2c2cc(NC(C)=O)ccc2S(C)(=O)=O)cc1OC.
What is the InChIKey of 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide?
The InChIKey is PGLNGCBNUKACED-UFHPHHKVSA-N. The full InChI is InChI=1S/C30H33FN4O7S/c1-17(36)33-20-9-12-27(43(4,39)40)21(16-20)24-6-5-13-35(24)30(38)28(18-8-11-25(41-2)26(15-18)42-3)34-23-14-19(29(32)37)7-10-22(23)31/h7-12,14-16,24,28,34H,5-6,13H2,1-4H3,(H2,32,37)(H,33,36)/t24-,28-/m1/s1.
What are the key properties of 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide?
3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide has a molecular weight of 612.68 g/mol, XLogP of 3.82, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-2-[(2R)-2-(5-acetamido-2-methylsulfonylphenyl)pyrrolidin-1-yl]-1-(3,4-dimethoxyphenyl)-2-oxoethyl]amino]-4-fluorobenzamide is sourced from PubChem (CID 70569312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).