N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

C26H37N3O4S — CID 125084285

IUPACN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-5-21(2)27-26(31)22(3)28(20-18-23-13-8-6-9-14-23)25(30)17-12-19-29(34(4,32)33)24-15-10-7-11-16-24/h6-11,13-16,21-22H,5,12,17-20H2,1-4H3,(H,27,31)/t21-,22+/m1/s1
InChIKeyIEOCZKLFLVXLOR-YADHBBJMSA-N
MW487.67 g/mol
LogP3.61
Rot. Bonds13

About N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide

N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (PubChem CID 125084285) has the molecular formula C26H37N3O4S and a molecular weight of 487.67 g/mol. Its IUPAC name is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
PubChem CID125084285
Molecular FormulaC26H37N3O4S
Molecular Weight487.67 g/mol
Exact Mass487.25
IUPAC NameN-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C26H37N3O4S/c1-5-21(2)27-26(31)22(3)28(20-18-23-13-8-6-9-14-23)25(30)17-12-19-29(34(4,32)33)24-15-10-7-11-16-24/h6-11,13-16,21-22H,5,12,17-20H2,1-4H3,(H,27,31)/t21-,22+/m1/s1
InChIKeyIEOCZKLFLVXLOR-YADHBBJMSA-N
XLogP3.61
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.67
LogP ≤ 53.61
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-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(3-methyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132725801
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125073339
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-fluoro-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 100638424
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-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-ethoxy-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125085622
(2R)-N-[(2R)-butan-2-yl]-2-[2-phenylethyl(3-phenylpropanoyl)amino]propanamide
CID 100626772
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 132984603
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 125047664
N-butan-2-yl-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-(2-phenylethyl)amino]propanamide
CID 132945682
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125084524

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The IUPAC name of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide (CID 125084285) is N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide.
What is the SMILES notation for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The canonical SMILES for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(CCc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
The InChIKey is IEOCZKLFLVXLOR-YADHBBJMSA-N. The full InChI is InChI=1S/C26H37N3O4S/c1-5-21(2)27-26(31)22(3)28(20-18-23-13-8-6-9-14-23)25(30)17-12-19-29(34(4,32)33)24-15-10-7-11-16-24/h6-11,13-16,21-22H,5,12,17-20H2,1-4H3,(H,27,31)/t21-,22+/m1/s1.
What are the key properties of N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide?
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide has a molecular weight of 487.67 g/mol, XLogP of 3.61, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide is sourced from PubChem (CID 125084285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).