N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C27H39N3O4S — CID 132725801

IUPACN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-22(3)28-27(32)23(4)29(19-17-24-13-8-7-9-14-24)26(31)16-11-18-30(35(5,33)34)25-15-10-12-21(2)20-25/h7-10,12-15,20,22-23H,6,11,16-19H2,1-5H3,(H,28,32)
InChIKeyGVMMZHNDSZOYNN-UHFFFAOYSA-N
MW501.69 g/mol
LogP3.92
Rot. Bonds13

About N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 132725801) has the molecular formula C27H39N3O4S and a molecular weight of 501.69 g/mol. Its IUPAC name is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID132725801
Molecular FormulaC27H39N3O4S
Molecular Weight501.69 g/mol
Exact Mass501.27
IUPAC NameN-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O
InChIInChI=1S/C27H39N3O4S/c1-6-22(3)28-27(32)23(4)29(19-17-24-13-8-7-9-14-24)26(31)16-11-18-30(35(5,33)34)25-15-10-12-21(2)20-25/h7-10,12-15,20,22-23H,6,11,16-19H2,1-5H3,(H,28,32)
InChIKeyGVMMZHNDSZOYNN-UHFFFAOYSA-N
XLogP3.92
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.69
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125070110
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100638424
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
N-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100521083
N-butan-2-yl-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]butanamide
CID 132729679
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 125101600
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725949

Frequently Asked Questions

What is the IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 132725801) is N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CCC(C)NC(=O)C(C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(C)c1)S(C)(=O)=O.
What is the InChIKey of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is GVMMZHNDSZOYNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H39N3O4S/c1-6-22(3)28-27(32)23(4)29(19-17-24-13-8-7-9-14-24)26(31)16-11-18-30(35(5,33)34)25-15-10-12-21(2)20-25/h7-10,12-15,20,22-23H,6,11,16-19H2,1-5H3,(H,28,32).
What are the key properties of N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 501.69 g/mol, XLogP of 3.92, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 132725801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).