methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate

C31H41ClFN3O5S — CID 146819365

About methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate

methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate (PubChem CID 146819365) has the molecular formula C31H41ClFN3O5S and a molecular weight of 622.20 g/mol. Its IUPAC name is methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate
• PubChem CID: 146819365
• Molecular Formula: C31H41ClFN3O5S
• Molecular Weight: 622.20 g/mol
• Exact Mass: 621.24
• IUPAC Name: methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-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)C1CC1)[C@@H](c1ccc(Cl)cc1)C(C)C
• InChI: InChI=1S/C31H41ClFN3O5S/c1-19(2)29(21-8-10-23(32)11-9-21)30(35-31(38)41-4)28(37)16-22-6-5-7-27(33)26(22)15-12-24-18-34-17-20(3)36(24)42(39,40)25-13-14-25/h5-11,19-20,24-25,29-30,34H,12-18H2,1-4H3,(H,35,38)/t20-,24-,29+,30+/m0/s1
• InChIKey: SBSSXXAUXNXXIA-KUPODCLHSA-N
• XLogP: 4.84
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	622.20
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate (CID 146819365) is methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate.

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

The canonical SMILES for methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-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)C1CC1)[C@@H](c1ccc(Cl)cc1)C(C)C.

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

The InChIKey is SBSSXXAUXNXXIA-KUPODCLHSA-N. The full InChI is InChI=1S/C31H41ClFN3O5S/c1-19(2)29(21-8-10-23(32)11-9-21)30(35-31(38)41-4)28(37)16-22-6-5-7-27(33)26(22)15-12-24-18-34-17-20(3)36(24)42(39,40)25-13-14-25/h5-11,19-20,24-25,29-30,34H,12-18H2,1-4H3,(H,35,38)/t20-,24-,29+,30+/m0/s1.

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

methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate has a molecular weight of 622.20 g/mol, XLogP of 4.84, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(3S,4R)-4-(4-chlorophenyl)-1-[2-[2-[(2S,6S)-1-cyclopropylsulfonyl-6-methylpiperazin-2-yl]ethyl]-3-fluorophenyl]-5-methyl-2-oxohexan-3-yl]carbamate is sourced from PubChem (CID 146819365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).