N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

C30H36FN3O5S — CID 133225908

IUPACN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-10-7-8-13-28(24)31)29(35)20-34(25-11-9-12-26(18-25)39-5)40(37,38)27-16-14-21(2)15-17-27/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyKDIMQTLMDQDHAT-UHFFFAOYSA-N
MW569.70 g/mol
LogP4.67
Rot. Bonds12

About N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide

N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (PubChem CID 133225908) has the molecular formula C30H36FN3O5S and a molecular weight of 569.70 g/mol. Its IUPAC name is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.

Molecular Properties

Compound NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
PubChem CID133225908
Molecular FormulaC30H36FN3O5S
Molecular Weight569.70 g/mol
Exact Mass569.24
IUPAC NameN-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
SMILESCCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-10-7-8-13-28(24)31)29(35)20-34(25-11-9-12-26(18-25)39-5)40(37,38)27-16-14-21(2)15-17-27/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36)
InChIKeyKDIMQTLMDQDHAT-UHFFFAOYSA-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

(2S)-N-[(2R)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125111404
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225895
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 100602254
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125068811
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 133225968
(2R)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 100612379
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(2-fluoro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 125093683
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 125093430
(2S)-N-[(2S)-butan-2-yl]-2-[(2-fluorophenyl)methyl-[2-(N-(4-fluorophenyl)sulfonyl-4-methylanilino)acetyl]amino]propanamide
CID 125103437
(2S)-N-[(2S)-butan-2-yl]-2-[[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]butanamide
CID 125085164
(2S)-N-[(2S)-butan-2-yl]-2-[(3-methoxyphenyl)methyl-[2-(3-methyl-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide
CID 125103114
N-butan-2-yl-2-[[2-(3,5-dichloro-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(2-fluorophenyl)methyl]amino]propanamide
CID 133225915

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The IUPAC name of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide (CID 133225908) is N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide.
What is the SMILES notation for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The canonical SMILES for N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is CCC(C)NC(=O)C(C)N(Cc1ccccc1F)C(=O)CN(c1cccc(OC)c1)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
The InChIKey is KDIMQTLMDQDHAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN3O5S/c1-6-22(3)32-30(36)23(4)33(19-24-10-7-8-13-28(24)31)29(35)20-34(25-11-9-12-26(18-25)39-5)40(37,38)27-16-14-21(2)15-17-27/h7-18,22-23H,6,19-20H2,1-5H3,(H,32,36).
What are the key properties of N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide?
N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]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 N-butan-2-yl-2-[(2-fluorophenyl)methyl-[2-(3-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]propanamide is sourced from PubChem (CID 133225908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).