(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine

C33H32Cl2N3O5S- — CID 89481729

IUPAC(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine
SMILESC[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](C(C2CC2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2C#N)S(=O)[O-])NC1=O
InChIInChI=1S/C33H33Cl2N3O5S/c1-33(17-28(39)40)16-27(22-7-4-8-26(35)15-22)30(37-32(33)41)29(20-9-10-20)31(21-11-13-25(34)14-12-21)38(44(42)43)19-24-6-3-2-5-23(24)18-36/h2-8,11-15,20,27,29-31H,9-10,16-17,19H2,1H3,(H,37,41)(H,39,40)(H,42,43)/p-1/t27-,29?,30+,31-,33+/m1/s1
InChIKeyDVGDBKCSXFFJER-RZDSMQEOSA-M
MW653.61 g/mol
LogP6.38
Rot. Bonds11

About (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine

(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine (PubChem CID 89481729) has the molecular formula C33H32Cl2N3O5S- and a molecular weight of 653.61 g/mol. Its IUPAC name is (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine.

Molecular Properties

Compound Name(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine
PubChem CID89481729
Molecular FormulaC33H32Cl2N3O5S-
Molecular Weight653.61 g/mol
Exact Mass652.14
IUPAC Name(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine
SMILESC[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](C(C2CC2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2C#N)S(=O)[O-])NC1=O
InChIInChI=1S/C33H33Cl2N3O5S/c1-33(17-28(39)40)16-27(22-7-4-8-26(35)15-22)30(37-32(33)41)29(20-9-10-20)31(21-11-13-25(34)14-12-21)38(44(42)43)19-24-6-3-2-5-23(24)18-36/h2-8,11-15,20,27,29-31H,9-10,16-17,19H2,1H3,(H,37,41)(H,39,40)(H,42,43)/p-1/t27-,29?,30+,31-,33+/m1/s1
InChIKeyDVGDBKCSXFFJER-RZDSMQEOSA-M
XLogP6.38
TPSA133.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500653.61
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfinic_acid', 'substructure': 'N/A'}

Analyze (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine with MolForge

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Related Compounds

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-hydroxybutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481208
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(5-chlorothiophen-2-yl)sulfonylamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481040
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-propan-2-ylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481508
2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-ethylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481662
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-cyclobutylsulfonylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481833
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(4S)-4-(4-chlorophenyl)-4-[ethyl(propan-2-ylsulfonyl)amino]butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481527
2-[5-(3-chlorophenyl)-6-[4-(4-chlorophenyl)-4-(ethylsulfonylamino)-3-methylbutan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89480998
2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-[(1S)-1-(4-chlorophenyl)-1-(cyclopropylmethylsulfonyl)pentan-3-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 89481606
3-(carboxymethyl)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[1-cyclopropyl-2-[2-(2-fluorophenyl)ethyl-sulfinatoamino]ethyl]-3-methyl-2-oxopiperidine
CID 67999664
2-[(3R,5R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-(dicyclopropylmethyl)-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 58573623
2-[(3R)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-2-(2-cyano-N-methylsulfonylanilino)-1-cyclopropylethyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 129153718
2-[(5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(1S)-1-cyclopropyl-2-oxopropyl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
CID 118422603

Frequently Asked Questions

What is the IUPAC name of (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine?
The IUPAC name of (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine (CID 89481729) is (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine.
What is the SMILES notation for (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine?
The canonical SMILES for (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine is C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](C(C2CC2)[C@@H](c2ccc(Cl)cc2)N(Cc2ccccc2C#N)S(=O)[O-])NC1=O.
What is the InChIKey of (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine?
The InChIKey is DVGDBKCSXFFJER-RZDSMQEOSA-M. The full InChI is InChI=1S/C33H33Cl2N3O5S/c1-33(17-28(39)40)16-27(22-7-4-8-26(35)15-22)30(37-32(33)41)29(20-9-10-20)31(21-11-13-25(34)14-12-21)38(44(42)43)19-24-6-3-2-5-23(24)18-36/h2-8,11-15,20,27,29-31H,9-10,16-17,19H2,1H3,(H,37,41)(H,39,40)(H,42,43)/p-1/t27-,29?,30+,31-,33+/m1/s1.
What are the key properties of (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine?
(3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine has a molecular weight of 653.61 g/mol, XLogP of 6.38, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R,6S)-3-(carboxymethyl)-5-(3-chlorophenyl)-6-[(2S)-2-(4-chlorophenyl)-2-[(2-cyanophenyl)methyl-sulfinatoamino]-1-cyclopropylethyl]-3-methyl-2-oxopiperidine is sourced from PubChem (CID 89481729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).