methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate

C33H35NO7S — CID 164842876

About methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate

methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate (PubChem CID 164842876) has the molecular formula C33H35NO7S and a molecular weight of 589.71 g/mol. Its IUPAC name is methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
• PubChem CID: 164842876
• Molecular Formula: C33H35NO7S
• Molecular Weight: 589.71 g/mol
• Exact Mass: 589.21
• IUPAC Name: methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate
• SMILES: COC(=O)CC(c1ccc(N(Cc2ccccc2)[C@@H](C)CC(=O)OC)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1
• InChI: InChI=1S/C33H35NO7S/c1-23(20-32(35)40-3)34(22-24-10-6-5-7-11-24)30-19-18-29(27-12-8-9-13-28(27)30)31(21-33(36)41-4)42(37,38)26-16-14-25(39-2)15-17-26/h5-19,23,31H,20-22H2,1-4H3/t23-,31?/m0/s1
• InChIKey: XLBPNJWMXSOXSP-YNBNEFOKSA-N
• XLogP: 5.88
• TPSA: 99.21 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.71
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate?

The IUPAC name of methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate (CID 164842876) is methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate.

What is the SMILES notation for methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate?

The canonical SMILES for methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate is COC(=O)CC(c1ccc(N(Cc2ccccc2)[C@@H](C)CC(=O)OC)c2ccccc12)S(=O)(=O)c1ccc(OC)cc1.

What is the InChIKey of methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate?

The InChIKey is XLBPNJWMXSOXSP-YNBNEFOKSA-N. The full InChI is InChI=1S/C33H35NO7S/c1-23(20-32(35)40-3)34(22-24-10-6-5-7-11-24)30-19-18-29(27-12-8-9-13-28(27)30)31(21-33(36)41-4)42(37,38)26-16-14-25(39-2)15-17-26/h5-19,23,31H,20-22H2,1-4H3/t23-,31?/m0/s1.

What are the key properties of methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate?

methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate has a molecular weight of 589.71 g/mol, XLogP of 5.88, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[benzyl-[4-[3-methoxy-1-(4-methoxyphenyl)sulfonyl-3-oxopropyl]naphthalen-1-yl]amino]butanoate is sourced from PubChem (CID 164842876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).