S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate

C32H40N2O6S — CID 71750096

About S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate

S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate (PubChem CID 71750096) has the molecular formula C32H40N2O6S and a molecular weight of 580.75 g/mol. Its IUPAC name is S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate.

Molecular Properties

• Compound Name: S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate
• PubChem CID: 71750096
• Molecular Formula: C32H40N2O6S
• Molecular Weight: 580.75 g/mol
• Exact Mass: 580.26
• IUPAC Name: S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate
• SMILES: COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)Sc2ccccn2)C(C)C)ccc1OC
• InChI: InChI=1S/C32H40N2O6S/c1-23(2)26(19-25-14-15-28(38-4)29(20-25)39-18-10-17-37-3)21-27(31(35)41-30-13-8-9-16-33-30)34-32(36)40-22-24-11-6-5-7-12-24/h5-9,11-16,20,23,26-27H,10,17-19,21-22H2,1-4H3,(H,34,36)/t26-,27-/m0/s1
• InChIKey: OPZXILOSFGIXFZ-SVBPBHIXSA-N
• XLogP: 6.32
• TPSA: 95.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	580.75
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate?

The IUPAC name of S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate (CID 71750096) is S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate.

What is the SMILES notation for S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate?

The canonical SMILES for S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate is COCCCOc1cc(C[C@@H](C[C@H](NC(=O)OCc2ccccc2)C(=O)Sc2ccccn2)C(C)C)ccc1OC.

What is the InChIKey of S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate?

The InChIKey is OPZXILOSFGIXFZ-SVBPBHIXSA-N. The full InChI is InChI=1S/C32H40N2O6S/c1-23(2)26(19-25-14-15-28(38-4)29(20-25)39-18-10-17-37-3)21-27(31(35)41-30-13-8-9-16-33-30)34-32(36)40-22-24-11-6-5-7-12-24/h5-9,11-16,20,23,26-27H,10,17-19,21-22H2,1-4H3,(H,34,36)/t26-,27-/m0/s1.

What are the key properties of S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate?

S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate has a molecular weight of 580.75 g/mol, XLogP of 6.32, 16 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for S-pyridin-2-yl (2S,4S)-4-[[4-methoxy-3-(3-methoxypropoxy)phenyl]methyl]-5-methyl-2-(phenylmethoxycarbonylamino)hexanethioate is sourced from PubChem (CID 71750096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).