(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide

C23H27Cl3N4O4S — CID 508978

IUPAC(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H27Cl3N4O4S/c1-35(33,34)11-9-21(29-23(32)28-17-5-3-16(24)4-6-17)22(31)27-18-8-10-30(14-18)13-15-2-7-19(25)20(26)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t18-,21+/m1/s1
InChIKeyTVGARIMVQGQLBQ-NQIIRXRSSA-N
MW561.92 g/mol
LogP3.96
Rot. Bonds9

About (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide

(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide (PubChem CID 508978) has the molecular formula C23H27Cl3N4O4S and a molecular weight of 561.92 g/mol. Its IUPAC name is (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide.

Molecular Properties

Compound Name(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
PubChem CID508978
Molecular FormulaC23H27Cl3N4O4S
Molecular Weight561.92 g/mol
Exact Mass560.08
IUPAC Name(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide
SMILESCS(=O)(=O)CC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1
InChIInChI=1S/C23H27Cl3N4O4S/c1-35(33,34)11-9-21(29-23(32)28-17-5-3-16(24)4-6-17)22(31)27-18-8-10-30(14-18)13-15-2-7-19(25)20(26)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t18-,21+/m1/s1
InChIKeyTVGARIMVQGQLBQ-NQIIRXRSSA-N
XLogP3.96
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.92
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The IUPAC name of (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide (CID 508978) is (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide.
What is the SMILES notation for (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The canonical SMILES for (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide is CS(=O)(=O)CC[C@H](NC(=O)Nc1ccc(Cl)cc1)C(=O)N[C@@H]1CCN(Cc2ccc(Cl)c(Cl)c2)C1.
What is the InChIKey of (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
The InChIKey is TVGARIMVQGQLBQ-NQIIRXRSSA-N. The full InChI is InChI=1S/C23H27Cl3N4O4S/c1-35(33,34)11-9-21(29-23(32)28-17-5-3-16(24)4-6-17)22(31)27-18-8-10-30(14-18)13-15-2-7-19(25)20(26)12-15/h2-7,12,18,21H,8-11,13-14H2,1H3,(H,27,31)(H2,28,29,32)/t18-,21+/m1/s1.
What are the key properties of (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide?
(2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide has a molecular weight of 561.92 g/mol, XLogP of 3.96, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-chlorophenyl)carbamoylamino]-N-[(3R)-1-[(3,4-dichlorophenyl)methyl]pyrrolidin-3-yl]-4-methylsulfonylbutanamide is sourced from PubChem (CID 508978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).