3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

C23H25Cl4N3O4S — CID 508973

IUPAC3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl4N3O4S/c1-35(33,34)7-5-21(29-22(31)15-9-16(24)11-17(25)10-15)23(32)28-18-4-6-30(13-18)12-14-2-3-19(26)20(27)8-14/h2-3,8-11,18,21H,4-7,12-13H2,1H3,(H,28,32)(H,29,31)/t18-,21+/m1/s1
InChIKeyQAQGBEICFJXCMY-NQIIRXRSSA-N
MW581.35 g/mol
LogP4.22
Rot. Bonds9

About 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide

3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (PubChem CID 508973) has the molecular formula C23H25Cl4N3O4S and a molecular weight of 581.35 g/mol. Its IUPAC name is 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
PubChem CID508973
Molecular FormulaC23H25Cl4N3O4S
Molecular Weight581.35 g/mol
Exact Mass579.03
IUPAC Name3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H25Cl4N3O4S/c1-35(33,34)7-5-21(29-22(31)15-9-16(24)11-17(25)10-15)23(32)28-18-4-6-30(13-18)12-14-2-3-19(26)20(27)8-14/h2-3,8-11,18,21H,4-7,12-13H2,1H3,(H,28,32)(H,29,31)/t18-,21+/m1/s1
InChIKeyQAQGBEICFJXCMY-NQIIRXRSSA-N
XLogP4.22
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500581.35
LogP ≤ 54.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The IUPAC name of 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide (CID 508973) is 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is CS(=O)(=O)CC[C@H](NC(=O)c1cc(Cl)cc(Cl)c1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
The InChIKey is QAQGBEICFJXCMY-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H25Cl4N3O4S/c1-35(33,34)7-5-21(29-22(31)15-9-16(24)11-17(25)10-15)23(32)28-18-4-6-30(13-18)12-14-2-3-19(26)20(27)8-14/h2-3,8-11,18,21H,4-7,12-13H2,1H3,(H,28,32)(H,29,31)/t18-,21+/m1/s1.
What are the key properties of 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide?
3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide has a molecular weight of 581.35 g/mol, XLogP of 4.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dichloro-N-[(2S)-1-[[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]amino]-4-methylsulfonyl-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 508973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).