(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid

C28H32Cl2N2O5S — CID 67999175

IUPAC(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCC(CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@]2(CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2N2O5S/c1-3-21(16-31-38(36,37)27(2)11-12-27)32-24(17-7-9-19(29)10-8-17)22(18-5-4-6-20(30)13-18)14-28(26(32)35)15-23(28)25(33)34/h4-10,13,21-24,31H,3,11-12,14-16H2,1-2H3,(H,33,34)/t21?,22-,23?,24-,28+/m1/s1
InChIKeyMOARQCROZCXWRG-JBBJJTOCSA-N
MW579.55 g/mol
LogP5.39
Rot. Bonds9

About (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid

(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 67999175) has the molecular formula C28H32Cl2N2O5S and a molecular weight of 579.55 g/mol. Its IUPAC name is (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID67999175
Molecular FormulaC28H32Cl2N2O5S
Molecular Weight579.55 g/mol
Exact Mass578.14
IUPAC Name(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid
SMILESCCC(CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@]2(CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
InChIInChI=1S/C28H32Cl2N2O5S/c1-3-21(16-31-38(36,37)27(2)11-12-27)32-24(17-7-9-19(29)10-8-17)22(18-5-4-6-20(30)13-18)14-28(26(32)35)15-23(28)25(33)34/h4-10,13,21-24,31H,3,11-12,14-16H2,1-2H3,(H,33,34)/t21?,22-,23?,24-,28+/m1/s1
InChIKeyMOARQCROZCXWRG-JBBJJTOCSA-N
XLogP5.39
TPSA103.78 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500579.55
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999779
2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]acetic acid
CID 67999801
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-1-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-2-oxopiperidin-3-yl]-N-hydroxyacetamide
CID 88546752
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[(2S)-1-(propan-2-ylsulfonylamino)butan-2-yl]piperidin-3-yl]acetic acid
CID 70644704
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(cyclopropylsulfonylamino)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573255
2-[(2S,5R,6R)-6-(3-chlorophenyl)-5-(4-chlorophenyl)-4-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-3-oxomorpholin-2-yl]acetic acid
CID 90342416
2-[(3S,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(3S)-1-ethylsulfonylpentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118412095
methyl 2-[5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-[1-(trifluoromethylsulfonylamino)butan-2-yl]piperidin-3-yl]acetate
CID 77394540
2-[(3R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(1-hydroxybutan-2-yl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 174192975
3-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]propanoylcarbamic acid
CID 129153666
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-methyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetamide
CID 58573752
2-[(3R,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-3-ethyl-2-oxo-1-pentan-3-ylpiperidin-3-yl]acetic acid
CID 58573963

Frequently Asked Questions

What is the IUPAC name of (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid (CID 67999175) is (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid is CCC(CNS(=O)(=O)C1(C)CC1)N1C(=O)[C@]2(CC2C(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.
What is the InChIKey of (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is MOARQCROZCXWRG-JBBJJTOCSA-N. The full InChI is InChI=1S/C28H32Cl2N2O5S/c1-3-21(16-31-38(36,37)27(2)11-12-27)32-24(17-7-9-19(29)10-8-17)22(18-5-4-6-20(30)13-18)14-28(26(32)35)15-23(28)25(33)34/h4-10,13,21-24,31H,3,11-12,14-16H2,1-2H3,(H,33,34)/t21?,22-,23?,24-,28+/m1/s1.
What are the key properties of (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid?
(3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 579.55 g/mol, XLogP of 5.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,6S,7R)-7-(3-chlorophenyl)-6-(4-chlorophenyl)-5-[(2S)-1-[(1-methylcyclopropyl)sulfonylamino]butan-2-yl]-4-oxo-5-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 67999175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).