methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate

C32H33FN2O7S — CID 164842852

About methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate

methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate (PubChem CID 164842852) has the molecular formula C32H33FN2O7S and a molecular weight of 608.69 g/mol. Its IUPAC name is methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate.

Molecular Properties

• Compound Name: methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
• PubChem CID: 164842852
• Molecular Formula: C32H33FN2O7S
• Molecular Weight: 608.69 g/mol
• Exact Mass: 608.20
• IUPAC Name: methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate
• SMILES: COC(=O)C[C@H](C)N(Cc1ccc(F)cc1)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12
• InChI: InChI=1S/C32H33FN2O7S/c1-22(19-31(36)41-3)34(20-23-9-11-24(33)12-10-23)29-17-18-30(28-8-6-5-7-27(28)29)35(21-32(37)42-4)43(38,39)26-15-13-25(40-2)14-16-26/h5-18,22H,19-21H2,1-4H3/t22-/m0/s1
• InChIKey: LFNJHMBPDQPVMH-QFIPXVFZSA-N
• XLogP: 5.31
• TPSA: 102.45 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	608.69
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate?

The IUPAC name of methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate (CID 164842852) is methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate.

What is the SMILES notation for methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate?

The canonical SMILES for methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate is COC(=O)C[C@H](C)N(Cc1ccc(F)cc1)c1ccc(N(CC(=O)OC)S(=O)(=O)c2ccc(OC)cc2)c2ccccc12.

What is the InChIKey of methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate?

The InChIKey is LFNJHMBPDQPVMH-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H33FN2O7S/c1-22(19-31(36)41-3)34(20-23-9-11-24(33)12-10-23)29-17-18-30(28-8-6-5-7-27(28)29)35(21-32(37)42-4)43(38,39)26-15-13-25(40-2)14-16-26/h5-18,22H,19-21H2,1-4H3/t22-/m0/s1.

What are the key properties of methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate?

methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate has a molecular weight of 608.69 g/mol, XLogP of 5.31, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (3S)-3-[(4-fluorophenyl)methyl-[4-[(2-methoxy-2-oxoethyl)-(4-methoxyphenyl)sulfonylamino]naphthalen-1-yl]amino]butanoate is sourced from PubChem (CID 164842852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).