(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

C35H38FN3O5S — CID 125096961

IUPAC(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O5S/c1-4-26(2)37-35(41)33(23-27-14-7-5-8-15-27)38(24-28-16-13-17-29(22-28)44-3)34(40)25-39(32-21-12-11-20-31(32)36)45(42,43)30-18-9-6-10-19-30/h5-22,26,33H,4,23-25H2,1-3H3,(H,37,41)/t26-,33-/m0/s1
InChIKeyDRWPIOWOSBEJTN-UBOZLPQGSA-N
MW631.77 g/mol
LogP5.58
Rot. Bonds14

About (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide

(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (PubChem CID 125096961) has the molecular formula C35H38FN3O5S and a molecular weight of 631.77 g/mol. Its IUPAC name is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
PubChem CID125096961
Molecular FormulaC35H38FN3O5S
Molecular Weight631.77 g/mol
Exact Mass631.25
IUPAC Name(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1
InChIInChI=1S/C35H38FN3O5S/c1-4-26(2)37-35(41)33(23-27-14-7-5-8-15-27)38(24-28-16-13-17-29(22-28)44-3)34(40)25-39(32-21-12-11-20-31(32)36)45(42,43)30-18-9-6-10-19-30/h5-22,26,33H,4,23-25H2,1-3H3,(H,37,41)/t26-,33-/m0/s1
InChIKeyDRWPIOWOSBEJTN-UBOZLPQGSA-N
XLogP5.58
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.77
LogP ≤ 55.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125092156
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]butanamide
CID 100744701
N-butan-2-yl-2-[[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153545
(2S)-2-[[2-[N-(benzenesulfonyl)-2,4-dimethylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125106111
2-[[2-[N-(benzenesulfonyl)-4-phenoxyanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133153632
N-butan-2-yl-2-[[2-(N-(4-chlorophenyl)sulfonyl-2-ethoxyanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133153554
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-propylbutanamide
CID 100605250
N-ethyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 132638744
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]butanamide
CID 125070401
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093683
(2S)-2-[[2-[N-(benzenesulfonyl)-3-chloro-4-methylanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125105428
N-butyl-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-3-phenylpropanamide
CID 133204603

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide (CID 125096961) is (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1cccc(OC)c1)C(=O)CN(c1ccccc1F)S(=O)(=O)c1ccccc1.
What is the InChIKey of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
The InChIKey is DRWPIOWOSBEJTN-UBOZLPQGSA-N. The full InChI is InChI=1S/C35H38FN3O5S/c1-4-26(2)37-35(41)33(23-27-14-7-5-8-15-27)38(24-28-16-13-17-29(22-28)44-3)34(40)25-39(32-21-12-11-20-31(32)36)45(42,43)30-18-9-6-10-19-30/h5-22,26,33H,4,23-25H2,1-3H3,(H,37,41)/t26-,33-/m0/s1.
What are the key properties of (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide?
(2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide has a molecular weight of 631.77 g/mol, XLogP of 5.58, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[N-(benzenesulfonyl)-2-fluoroanilino]acetyl]-[(3-methoxyphenyl)methyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide is sourced from PubChem (CID 125096961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).