(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

C21H31Cl2N3O6S — CID 10673635

IUPAC(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H31Cl2N3O6S/c1-11(2)7-15(18(27)25-17(19(28)24-6)21(3,4)5)16(20(29)30)26-33(31,32)14-9-12(22)8-13(23)10-14/h8-11,15-17,26H,7H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t15-,16+,17-/m1/s1
InChIKeyRLKWJDOANYRTGI-IXDOHACOSA-N
MW524.47 g/mol
LogP2.66
Rot. Bonds10

About (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid

(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (PubChem CID 10673635) has the molecular formula C21H31Cl2N3O6S and a molecular weight of 524.47 g/mol. Its IUPAC name is (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.

Molecular Properties

Compound Name(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
PubChem CID10673635
Molecular FormulaC21H31Cl2N3O6S
Molecular Weight524.47 g/mol
Exact Mass523.13
IUPAC Name(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid
SMILESCNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C
InChIInChI=1S/C21H31Cl2N3O6S/c1-11(2)7-15(18(27)25-17(19(28)24-6)21(3,4)5)16(20(29)30)26-33(31,32)14-9-12(22)8-13(23)10-14/h8-11,15-17,26H,7H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t15-,16+,17-/m1/s1
InChIKeyRLKWJDOANYRTGI-IXDOHACOSA-N
XLogP2.66
TPSA141.67 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.47
LogP ≤ 52.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The IUPAC name of (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid (CID 10673635) is (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid.
What is the SMILES notation for (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The canonical SMILES for (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is CNC(=O)[C@@H](NC(=O)[C@H](CC(C)C)[C@H](NS(=O)(=O)c1cc(Cl)cc(Cl)c1)C(=O)O)C(C)(C)C.
What is the InChIKey of (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
The InChIKey is RLKWJDOANYRTGI-IXDOHACOSA-N. The full InChI is InChI=1S/C21H31Cl2N3O6S/c1-11(2)7-15(18(27)25-17(19(28)24-6)21(3,4)5)16(20(29)30)26-33(31,32)14-9-12(22)8-13(23)10-14/h8-11,15-17,26H,7H2,1-6H3,(H,24,28)(H,25,27)(H,29,30)/t15-,16+,17-/m1/s1.
What are the key properties of (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid?
(2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid has a molecular weight of 524.47 g/mol, XLogP of 2.66, 10 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3R)-2-[(3,5-dichlorophenyl)sulfonylamino]-3-[[(2S)-3,3-dimethyl-1-(methylamino)-1-oxobutan-2-yl]carbamoyl]-5-methylhexanoic acid is sourced from PubChem (CID 10673635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).