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

C29H29Cl3N2O5S2 — CID 89481040

About 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

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 (PubChem CID 89481040) has the molecular formula C29H29Cl3N2O5S2 and a molecular weight of 656.05 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 89481040
• Molecular Formula: C29H29Cl3N2O5S2
• Molecular Weight: 656.05 g/mol
• Exact Mass: 654.06
• IUPAC Name: 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
• SMILES: C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](C(C2CC2)[C@H](NS(=O)(=O)c2ccc(Cl)s2)c2ccc(Cl)cc2)NC1=O
• InChI: InChI=1S/C29H29Cl3N2O5S2/c1-29(15-23(35)36)14-21(18-3-2-4-20(31)13-18)27(33-28(29)37)25(16-5-6-16)26(17-7-9-19(30)10-8-17)34-41(38,39)24-12-11-22(32)40-24/h2-4,7-13,16,21,25-27,34H,5-6,14-15H2,1H3,(H,33,37)(H,35,36)/t21-,25?,26-,27+,29+/m1/s1
• InChIKey: CLUAWOOKODIHDQ-MYECYQNESA-N
• XLogP: 6.91
• TPSA: 112.57 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.05
LogP ≤ 5	6.91
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is C[C@@]1(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@@H](C(C2CC2)[C@H](NS(=O)(=O)c2ccc(Cl)s2)c2ccc(Cl)cc2)NC1=O.

What is the InChIKey of 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?

The InChIKey is CLUAWOOKODIHDQ-MYECYQNESA-N. The full InChI is InChI=1S/C29H29Cl3N2O5S2/c1-29(15-23(35)36)14-21(18-3-2-4-20(31)13-18)27(33-28(29)37)25(16-5-6-16)26(17-7-9-19(30)10-8-17)34-41(38,39)24-12-11-22(32)40-24/h2-4,7-13,16,21,25-27,34H,5-6,14-15H2,1H3,(H,33,37)(H,35,36)/t21-,25?,26-,27+,29+/m1/s1.

What are the key properties of 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?

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 has a molecular weight of 656.05 g/mol, XLogP of 6.91, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 89481040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).