N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

C34H45N3O5S — CID 133227703

IUPACN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C34H45N3O5S/c1-6-27(4)35-34(39)32(24-28-14-9-8-10-15-28)36(25-29-16-11-13-26(3)23-29)33(38)17-12-22-37(43(5,40)41)30-18-20-31(21-19-30)42-7-2/h8-11,13-16,18-21,23,27,32H,6-7,12,17,22,24-25H2,1-5H3,(H,35,39)
InChIKeySZWFNHUVOKKKDI-UHFFFAOYSA-N
MW607.82 g/mol
LogP5.49
Rot. Bonds16

About N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (PubChem CID 133227703) has the molecular formula C34H45N3O5S and a molecular weight of 607.82 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
PubChem CID133227703
Molecular FormulaC34H45N3O5S
Molecular Weight607.82 g/mol
Exact Mass607.31
IUPAC NameN-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(C)(=O)=O)cc1
InChIInChI=1S/C34H45N3O5S/c1-6-27(4)35-34(39)32(24-28-14-9-8-10-15-28)36(25-29-16-11-13-26(3)23-29)33(38)17-12-22-37(43(5,40)41)30-18-20-31(21-19-30)42-7-2/h8-11,13-16,18-21,23,27,32H,6-7,12,17,22,24-25H2,1-5H3,(H,35,39)
InChIKeySZWFNHUVOKKKDI-UHFFFAOYSA-N
XLogP5.49
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.82
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 133227684
N-benzyl-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 133227034
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125112835
N-[(3-bromophenyl)methyl]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125107030
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125096886
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 132734038
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)butanamide
CID 125094544
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 125112075
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 125111106
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073229
N-[(3-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 133228718
N-[(3-chlorophenyl)methyl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100500405

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide (CID 133227703) is N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(C)c2)C(Cc2ccccc2)C(=O)NC(C)CC)S(C)(=O)=O)cc1.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
The InChIKey is SZWFNHUVOKKKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H45N3O5S/c1-6-27(4)35-34(39)32(24-28-14-9-8-10-15-28)36(25-29-16-11-13-26(3)23-29)33(38)17-12-22-37(43(5,40)41)30-18-20-31(21-19-30)42-7-2/h8-11,13-16,18-21,23,27,32H,6-7,12,17,22,24-25H2,1-5H3,(H,35,39).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide?
N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide has a molecular weight of 607.82 g/mol, XLogP of 5.49, 16 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxo-3-phenylpropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide is sourced from PubChem (CID 133227703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).