2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide

C30H36FN5O4S — CID 10306170

IUPAC2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36FN5O4S/c1-41(39,40)34-26-12-7-11-25(19-26)33-29(37)21-35-14-15-36(27(20-35)16-22-8-3-2-4-9-22)30(38)18-24(32)17-23-10-5-6-13-28(23)31/h2-13,19,24,27,34H,14-18,20-21,32H2,1H3,(H,33,37)/t24-,27-/m1/s1
InChIKeyGBBBKJDYCNYZCS-SHQCIBLASA-N
MW581.71 g/mol
LogP2.85
Rot. Bonds11

About 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide

2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide (PubChem CID 10306170) has the molecular formula C30H36FN5O4S and a molecular weight of 581.71 g/mol. Its IUPAC name is 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide.

Molecular Properties

Compound Name2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide
PubChem CID10306170
Molecular FormulaC30H36FN5O4S
Molecular Weight581.71 g/mol
Exact Mass581.25
IUPAC Name2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide
SMILESCS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1
InChIInChI=1S/C30H36FN5O4S/c1-41(39,40)34-26-12-7-11-25(19-26)33-29(37)21-35-14-15-36(27(20-35)16-22-8-3-2-4-9-22)30(38)18-24(32)17-23-10-5-6-13-28(23)31/h2-13,19,24,27,34H,14-18,20-21,32H2,1H3,(H,33,37)/t24-,27-/m1/s1
InChIKeyGBBBKJDYCNYZCS-SHQCIBLASA-N
XLogP2.85
TPSA124.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.71
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(4-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873268
US10717708, Example 66
CID 129226939
US11186544, Example 212
CID 142493723
N-[[4-tert-butyl-2-(4-phenylpiperazin-1-yl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 137661067
2-amino-N-[(2R)-1-[4-[2-(methanesulfonamido)phenyl]piperazin-1-yl]-1-oxo-5-phenylpentan-2-yl]-2-methylpropanamide
CID 10006735
2-ethyl-N-[4-[4-[2-(ethylamino)-2-oxo-1-phenylethyl]piperazin-1-yl]-3-fluorophenyl]butanamide
CID 16667089
2-[(3S)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide
CID 44394242
N-[[2-(4-cyclohexylpiperazin-1-yl)-4-(trifluoromethyl)phenyl]methyl]-2-[3-fluoro-4-(methanesulfonamido)phenyl]propanamide
CID 58873376
2-[3-fluoro-4-(methanesulfonamido)phenyl]-N-[[2-[4-(3-methylphenyl)piperazin-1-yl]-4-(trifluoromethyl)phenyl]methyl]propanamide
CID 58873793
2-(4-cyanophenyl)-N-{1-[(2R)-1-(N-phenylphenylmethanesulfonamido)propan-2-yl]piperidin-4-yl}acetamide
CID 49771567
2-[(2-Fluoro-phenyl)-methanesulfonyl-amino]-N-(1-phenyl-ethyl)-acetamide
CID 2888964
N-[4-[[3-(4-benzhydrylpiperazin-1-yl)-3-oxopropyl]sulfamoyl]phenyl]acetamide
CID 4857708

Frequently Asked Questions

What is the IUPAC name of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide?
The IUPAC name of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide (CID 10306170) is 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide.
What is the SMILES notation for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide?
The canonical SMILES for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide is CS(=O)(=O)Nc1cccc(NC(=O)CN2CCN(C(=O)C[C@H](N)Cc3ccccc3F)[C@H](Cc3ccccc3)C2)c1.
What is the InChIKey of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide?
The InChIKey is GBBBKJDYCNYZCS-SHQCIBLASA-N. The full InChI is InChI=1S/C30H36FN5O4S/c1-41(39,40)34-26-12-7-11-25(19-26)33-29(37)21-35-14-15-36(27(20-35)16-22-8-3-2-4-9-22)30(38)18-24(32)17-23-10-5-6-13-28(23)31/h2-13,19,24,27,34H,14-18,20-21,32H2,1H3,(H,33,37)/t24-,27-/m1/s1.
What are the key properties of 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide?
2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide has a molecular weight of 581.71 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R)-4-[(3R)-3-amino-4-(2-fluorophenyl)butanoyl]-3-benzylpiperazin-1-yl]-N-[3-(methanesulfonamido)phenyl]acetamide is sourced from PubChem (CID 10306170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).