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

C25H35N3O4S — CID 125073339

IUPACN-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-20(2)26-25(30)21(3)27(19-22-13-8-6-9-14-22)24(29)17-12-18-28(33(4,31)32)23-15-10-7-11-16-23/h6-11,13-16,20-21H,5,12,17-19H2,1-4H3,(H,26,30)/t20-,21+/m1/s1
InChIKeyNFDCNNQDQXOZPC-RTWAWAEBSA-N
MW473.64 g/mol
LogP3.56
Rot. Bonds12

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

N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (PubChem CID 125073339) has the molecular formula C25H35N3O4S and a molecular weight of 473.64 g/mol. Its IUPAC name is N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
PubChem CID125073339
Molecular FormulaC25H35N3O4S
Molecular Weight473.64 g/mol
Exact Mass473.23
IUPAC NameN-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
SMILESCC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O
InChIInChI=1S/C25H35N3O4S/c1-5-20(2)26-25(30)21(3)27(19-22-13-8-6-9-14-22)24(29)17-12-18-28(33(4,31)32)23-15-10-7-11-16-23/h6-11,13-16,20-21H,5,12,17-19H2,1-4H3,(H,26,30)/t20-,21+/m1/s1
InChIKeyNFDCNNQDQXOZPC-RTWAWAEBSA-N
XLogP3.56
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.64
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)butanamide
CID 125084524
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125084285
N-benzyl-N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125076338
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,6-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125072695
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 125069628
(2R)-N-[(2S)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100705959
(2S)-N-[(2R)-butan-2-yl]-2-[(4-chlorophenyl)methyl-[4-(N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 125079983
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)-N-[(3-chlorophenyl)methyl]butanamide
CID 125112652
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)-N-(2-phenylethyl)butanamide
CID 125090417
N-[(4-bromophenyl)methyl]-N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(4-ethyl-N-methylsulfonylanilino)butanamide
CID 133226707
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-fluoro-N-methylsulfonylanilino)-N-[(4-methylphenyl)methyl]butanamide
CID 100546310
(2S)-N-[(2S)-butan-2-yl]-2-[4-(N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]butanamide
CID 125077734

Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The IUPAC name of N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide (CID 125073339) is N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is CC[C@@H](C)NC(=O)[C@H](C)N(Cc1ccccc1)C(=O)CCCN(c1ccccc1)S(C)(=O)=O.
What is the InChIKey of N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
The InChIKey is NFDCNNQDQXOZPC-RTWAWAEBSA-N. The full InChI is InChI=1S/C25H35N3O4S/c1-5-20(2)26-25(30)21(3)27(19-22-13-8-6-9-14-22)24(29)17-12-18-28(33(4,31)32)23-15-10-7-11-16-23/h6-11,13-16,20-21H,5,12,17-19H2,1-4H3,(H,26,30)/t20-,21+/m1/s1.
What are the key properties of N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide?
N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide has a molecular weight of 473.64 g/mol, XLogP of 3.56, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 125073339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).