N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

C25H32ClF2N3O4S — CID 100557548

IUPACN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32ClF2N3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-21(19)26)24(32)11-8-14-31(36(4,34)35)20-12-13-22(27)23(28)15-20/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyICTWZWDMRPBXMV-ZWKOTPCHSA-N
MW544.06 g/mol
LogP4.50
Rot. Bonds12

About N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide

N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (PubChem CID 100557548) has the molecular formula C25H32ClF2N3O4S and a molecular weight of 544.06 g/mol. Its IUPAC name is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
PubChem CID100557548
Molecular FormulaC25H32ClF2N3O4S
Molecular Weight544.06 g/mol
Exact Mass543.18
IUPAC NameN-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
SMILESCC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O
InChIInChI=1S/C25H32ClF2N3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-21(19)26)24(32)11-8-14-31(36(4,34)35)20-12-13-22(27)23(28)15-20/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33)/t17-,18+/m0/s1
InChIKeyICTWZWDMRPBXMV-ZWKOTPCHSA-N
XLogP4.50
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[(2R)-butan-2-yl]-2-[(2-chlorophenyl)methyl-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl]amino]butanamide
CID 100696976
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,4-difluoro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 125094383
4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]-N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]butanamide
CID 100555031
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(2-fluoro-N-methylsulfonylanilino)butanamide
CID 132740953
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 100581971
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 125084378
N-butan-2-yl-2-[[2-(3-chloro-4-fluoro-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]propanamide
CID 132734168
N-[(2S)-1-[[(2R)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide
CID 125109851
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-4-(2,5-dichloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 133226046
4-(4-chloro-N-methylsulfonylanilino)-N-[(2-chlorophenyl)methyl]-N-[(2S)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100675447
N-[1-(butan-2-ylamino)-1-oxopropan-2-yl]-N-[(2,4-dichlorophenyl)methyl]-4-(3,4-dimethyl-N-methylsulfonylanilino)butanamide
CID 132743708
(2R)-N-[(2R)-butan-2-yl]-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(2-methylphenyl)methyl]amino]butanamide
CID 100665226

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide (CID 100557548) is N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is CC[C@H](C)NC(=O)[C@@H](C)N(Cc1ccccc1Cl)C(=O)CCCN(c1ccc(F)c(F)c1)S(C)(=O)=O.
What is the InChIKey of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
The InChIKey is ICTWZWDMRPBXMV-ZWKOTPCHSA-N. The full InChI is InChI=1S/C25H32ClF2N3O4S/c1-5-17(2)29-25(33)18(3)30(16-19-9-6-7-10-21(19)26)24(32)11-8-14-31(36(4,34)35)20-12-13-22(27)23(28)15-20/h6-7,9-10,12-13,15,17-18H,5,8,11,14,16H2,1-4H3,(H,29,33)/t17-,18+/m0/s1.
What are the key properties of N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide?
N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide has a molecular weight of 544.06 g/mol, XLogP of 4.50, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-N-[(2-chlorophenyl)methyl]-4-(3,4-difluoro-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100557548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).