(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

C30H36FN3O5S — CID 125093433

IUPAC(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H36FN3O5S/c1-5-22(2)32-30(36)27(19-23-11-7-6-8-12-23)33(20-24-15-17-25(31)18-16-24)29(35)21-34(40(4,37)38)26-13-9-10-14-28(26)39-3/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36)/t22-,27-/m0/s1
InChIKeyBEXNLANIFHGNJG-CUNXSJBXSA-N
MW569.70 g/mol
LogP4.16
Rot. Bonds13

About (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide

(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (PubChem CID 125093433) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
PubChem CID125093433
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
SMILESCC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O
InChIInChI=1S/C30H36FN3O5S/c1-5-22(2)32-30(36)27(19-23-11-7-6-8-12-23)33(20-24-15-17-25(31)18-16-24)29(35)21-34(40(4,37)38)26-13-9-10-14-28(26)39-3/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36)/t22-,27-/m0/s1
InChIKeyBEXNLANIFHGNJG-CUNXSJBXSA-N
XLogP4.16
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234291
N-butan-2-yl-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]butanamide
CID 132727555
(2S)-2-[[2-[N-(benzenesulfonyl)-2-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]-3-phenylpropanamide
CID 125107343
N-butan-2-yl-2-[[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234301
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107971
N-butan-2-yl-2-[[2-(2-methoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133227250
(2S)-N-[(2R)-butan-2-yl]-2-[(3-chlorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125107302
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 125107108
N-butan-2-yl-2-[[2-(3-chloro-2-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenylpropanamide
CID 133234306
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-fluoro-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125099742
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 125111596
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-butan-2-yl-3-phenylpropanamide
CID 133234222

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The IUPAC name of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide (CID 125093433) is (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide.
What is the SMILES notation for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The canonical SMILES for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is CC[C@H](C)NC(=O)[C@H](Cc1ccccc1)N(Cc1ccc(F)cc1)C(=O)CN(c1ccccc1OC)S(C)(=O)=O.
What is the InChIKey of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
The InChIKey is BEXNLANIFHGNJG-CUNXSJBXSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-5-22(2)32-30(36)27(19-23-11-7-6-8-12-23)33(20-24-15-17-25(31)18-16-24)29(35)21-34(40(4,37)38)26-13-9-10-14-28(26)39-3/h6-18,22,27H,5,19-21H2,1-4H3,(H,32,36)/t22-,27-/m0/s1.
What are the key properties of (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide?
(2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide has a molecular weight of 569.70 g/mol, XLogP of 4.16, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 125093433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).