methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate

C32H42ClFN4O6S — CID 144921137

About methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate

methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate (PubChem CID 144921137) has the molecular formula C32H42ClFN4O6S and a molecular weight of 665.23 g/mol. Its IUPAC name is methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
• PubChem CID: 144921137
• Molecular Formula: C32H42ClFN4O6S
• Molecular Weight: 665.23 g/mol
• Exact Mass: 664.25
• IUPAC Name: methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)CCC(OC)CC1
• InChI: InChI=1S/C32H42ClFN4O6S/c1-43-25-14-16-32(17-15-25,21-8-10-22(33)11-9-21)29(37-31(40)44-2)30(39)36-28-7-3-6-27(34)26(28)13-12-24-19-35-23-5-4-18-45(41,42)38(24)20-23/h3,6-11,23-25,29,35H,4-5,12-20H2,1-2H3,(H,36,39)(H,37,40)/t23-,24?,25?,29-,32?/m1/s1
• InChIKey: DLCPEFPODGGHAH-FHIXBHRQSA-N
• XLogP: 4.37
• TPSA: 126.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	665.23
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?

The IUPAC name of methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate (CID 144921137) is methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate.

What is the SMILES notation for methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?

The canonical SMILES for methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate is COC(=O)N[C@H](C(=O)Nc1cccc(F)c1CCC1CN[C@@H]2CCCS(=O)(=O)N1C2)C1(c2ccc(Cl)cc2)CCC(OC)CC1.

What is the InChIKey of methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?

The InChIKey is DLCPEFPODGGHAH-FHIXBHRQSA-N. The full InChI is InChI=1S/C32H42ClFN4O6S/c1-43-25-14-16-32(17-15-25,21-8-10-22(33)11-9-21)29(37-31(40)44-2)30(39)36-28-7-3-6-27(34)26(28)13-12-24-19-35-23-5-4-18-45(41,42)38(24)20-23/h3,6-11,23-25,29,35H,4-5,12-20H2,1-2H3,(H,36,39)(H,37,40)/t23-,24?,25?,29-,32?/m1/s1.

What are the key properties of methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate?

methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate has a molecular weight of 665.23 g/mol, XLogP of 4.37, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(1S)-1-[1-(4-chlorophenyl)-4-methoxycyclohexyl]-2-[2-[2-[(6R)-2,2-dioxo-2λ6-thia-1,7-diazabicyclo[4.3.1]decan-9-yl]ethyl]-3-fluoroanilino]-2-oxoethyl]carbamate is sourced from PubChem (CID 144921137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).