(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

C30H36FN3O5S — CID 125096352

IUPAC(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-9-15-27(39-5)16-10-24)29(35)20-34(26-13-7-21(2)8-14-26)40(37,38)28-17-11-25(31)12-18-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyQLZFDHNWBLGBIY-PKTZIBPZSA-N
MW569.70 g/mol
LogP4.67
Rot. Bonds12

About (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide

(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (PubChem CID 125096352) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.

Molecular Properties

Compound Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
PubChem CID125096352
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC Name(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-9-15-27(39-5)16-10-24)29(35)20-34(26-13-7-21(2)8-14-26)40(37,38)28-17-11-25(31)12-18-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)/t22-,23+/m1/s1
InChIKeyQLZFDHNWBLGBIY-PKTZIBPZSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.70
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132743056
N-butan-2-yl-2-[[2-(4-fluoro-N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132743054
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 100571087
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 100544752
(2S)-N-[(2R)-butan-2-yl]-2-[(4-methoxyphenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125093030
(2S)-N-[(2R)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125100017
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125078412
N-butan-2-yl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132750034
(2R)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103824
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125103825
(2R)-N-[(2S)-butan-2-yl]-2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]butanamide
CID 100711841
2-[(4-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 132688789

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The IUPAC name of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide (CID 125096352) is (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide.
What is the SMILES notation for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The canonical SMILES for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccc(OC)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(F)cc1.
What is the InChIKey of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
The InChIKey is QLZFDHNWBLGBIY-PKTZIBPZSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-9-15-27(39-5)16-10-24)29(35)20-34(26-13-7-21(2)8-14-26)40(37,38)28-17-11-25(31)12-18-28/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)/t22-,23+/m1/s1.
What are the key properties of (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide?
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide has a molecular weight of 569.70 g/mol, XLogP of 4.67, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide is sourced from PubChem (CID 125096352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).