2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

C28H34Cl2N2O5S — CID 67998982

About 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (PubChem CID 67998982) has the molecular formula C28H34Cl2N2O5S and a molecular weight of 581.56 g/mol. Its IUPAC name is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• PubChem CID: 67998982
• Molecular Formula: C28H34Cl2N2O5S
• Molecular Weight: 581.56 g/mol
• Exact Mass: 580.16
• IUPAC Name: 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid
• SMILES: CC[C@@H](CN1CCS(=O)(=O)CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1
• InChI: InChI=1S/C28H34Cl2N2O5S/c1-3-23(18-31-11-13-38(36,37)14-12-31)32-26(19-7-9-21(29)10-8-19)24(20-5-4-6-22(30)15-20)16-28(2,27(32)35)17-25(33)34/h4-10,15,23-24,26H,3,11-14,16-18H2,1-2H3,(H,33,34)/t23-,24+,26+,28-/m0/s1
• InChIKey: SUGBUBYMNBJFHX-PAXQOXJBSA-N
• XLogP: 5.04
• TPSA: 94.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	581.56
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The IUPAC name of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid (CID 67998982) is 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid.

What is the SMILES notation for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The canonical SMILES for 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is CC[C@@H](CN1CCS(=O)(=O)CC1)N1C(=O)[C@](C)(CC(=O)O)C[C@H](c2cccc(Cl)c2)[C@H]1c1ccc(Cl)cc1.

What is the InChIKey of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

The InChIKey is SUGBUBYMNBJFHX-PAXQOXJBSA-N. The full InChI is InChI=1S/C28H34Cl2N2O5S/c1-3-23(18-31-11-13-38(36,37)14-12-31)32-26(19-7-9-21(29)10-8-19)24(20-5-4-6-22(30)15-20)16-28(2,27(32)35)17-25(33)34/h4-10,15,23-24,26H,3,11-14,16-18H2,1-2H3,(H,33,34)/t23-,24+,26+,28-/m0/s1.

What are the key properties of 2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid?

2-[(3S,5R,6S)-5-(3-chlorophenyl)-6-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid has a molecular weight of 581.56 g/mol, XLogP of 5.04, 8 rotatable bonds, 1 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-(4-chlorophenyl)-1-[(2S)-1-(1,1-dioxo-1,4-thiazinan-4-yl)butan-2-yl]-3-methyl-2-oxopiperidin-3-yl]acetic acid is sourced from PubChem (CID 67998982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).