methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate

C35H43ClFN3O6S — CID 147463053

About methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate

methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 147463053) has the molecular formula C35H43ClFN3O6S and a molecular weight of 688.26 g/mol. Its IUPAC name is methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate
• PubChem CID: 147463053
• Molecular Formula: C35H43ClFN3O6S
• Molecular Weight: 688.26 g/mol
• Exact Mass: 687.25
• IUPAC Name: methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1)[C@@H](c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C35H43ClFN3O6S/c1-22(2)33(24-9-11-26(36)12-10-24)34(39-35(42)46-5)32(41)19-25-7-6-8-31(37)30(25)18-13-27-21-38-20-23(3)40(27)47(43,44)29-16-14-28(45-4)15-17-29/h6-12,14-17,22-23,27,33-34,38H,13,18-21H2,1-5H3,(H,39,42)/t23-,27-,33+,34+/m0/s1
• InChIKey: FAHGVXNEGLPGIT-ASJJYRFZSA-N
• XLogP: 5.75
• TPSA: 114.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 13
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	688.26
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate?

The IUPAC name of methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate (CID 147463053) is methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate.

What is the SMILES notation for methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate?

The canonical SMILES for methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate is COC(=O)N[C@H](C(=O)Cc1cccc(F)c1CC[C@H]1CNC[C@H](C)N1S(=O)(=O)c1ccc(OC)cc1)[C@@H](c1ccc(Cl)cc1)C(C)C.

What is the InChIKey of methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate?

The InChIKey is FAHGVXNEGLPGIT-ASJJYRFZSA-N. The full InChI is InChI=1S/C35H43ClFN3O6S/c1-22(2)33(24-9-11-26(36)12-10-24)34(39-35(42)46-5)32(41)19-25-7-6-8-31(37)30(25)18-13-27-21-38-20-23(3)40(27)47(43,44)29-16-14-28(45-4)15-17-29/h6-12,14-17,22-23,27,33-34,38H,13,18-21H2,1-5H3,(H,39,42)/t23-,27-,33+,34+/m0/s1.

What are the key properties of methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate?

methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 688.26 g/mol, XLogP of 5.75, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[3-fluoro-2-[2-[(2S,6S)-1-(4-methoxyphenyl)sulfonyl-6-methylpiperazin-2-yl]ethyl]phenyl]-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 147463053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).