(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

C25H31Cl2N3O5S — CID 125098037

IUPAC(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C25H31Cl2N3O5S/c1-6-16(2)28-25(33)17(3)29(14-19-10-11-22(26)23(27)12-19)24(32)15-30(36(5,34)35)21-9-7-8-20(13-21)18(4)31/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33)/t16-,17-/m0/s1
InChIKeyRWYZSLDHIBDLCA-IRXDYDNUSA-N
MW556.51 g/mol
LogP4.29
Rot. Bonds11

About (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide

(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (PubChem CID 125098037) has the molecular formula C25H31Cl2N3O5S and a molecular weight of 556.51 g/mol. Its IUPAC name is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
PubChem CID125098037
Molecular FormulaC25H31Cl2N3O5S
Molecular Weight556.51 g/mol
Exact Mass555.14
IUPAC Name(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
SMILESCC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O
InChIInChI=1S/C25H31Cl2N3O5S/c1-6-16(2)28-25(33)17(3)29(14-19-10-11-22(26)23(27)12-19)24(32)15-30(36(5,34)35)21-9-7-8-20(13-21)18(4)31/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33)/t16-,17-/m0/s1
InChIKeyRWYZSLDHIBDLCA-IRXDYDNUSA-N
XLogP4.29
TPSA103.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.51
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132686769
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733199
(2S)-N-[(2R)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3-fluoro-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125093538
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(2-chlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125068171
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093510
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093368
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 125093369
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 125093509
(2R)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 100586246
(2S)-N-[(2R)-butan-2-yl]-2-[[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]propanamide
CID 125102202
(2S)-N-[(2S)-butan-2-yl]-2-[(3,4-dichlorophenyl)methyl-[2-(N-methylsulfonyl-4-propan-2-ylanilino)acetyl]amino]propanamide
CID 125099627
N-butan-2-yl-2-[(3,4-dichlorophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132733200

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The IUPAC name of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide (CID 125098037) is (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide.
What is the SMILES notation for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The canonical SMILES for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is CC[C@H](C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)CN(c1cccc(C(C)=O)c1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
The InChIKey is RWYZSLDHIBDLCA-IRXDYDNUSA-N. The full InChI is InChI=1S/C25H31Cl2N3O5S/c1-6-16(2)28-25(33)17(3)29(14-19-10-11-22(26)23(27)12-19)24(32)15-30(36(5,34)35)21-9-7-8-20(13-21)18(4)31/h7-13,16-17H,6,14-15H2,1-5H3,(H,28,33)/t16-,17-/m0/s1.
What are the key properties of (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide?
(2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide has a molecular weight of 556.51 g/mol, XLogP of 4.29, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide is sourced from PubChem (CID 125098037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).