methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

C37H40ClN3O5S — CID 118187672

About methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (PubChem CID 118187672) has the molecular formula C37H40ClN3O5S and a molecular weight of 674.26 g/mol. Its IUPAC name is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• PubChem CID: 118187672
• Molecular Formula: C37H40ClN3O5S
• Molecular Weight: 674.26 g/mol
• Exact Mass: 673.24
• IUPAC Name: methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CS(=O)c2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C37H40ClN3O5S/c1-25-33(24-47(44)31-21-18-29(38)19-22-31)46-30(23-39-25)20-17-26-11-9-10-16-32(26)40-36(42)35(41-37(43)45-2)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-16,18-19,21-22,25,30,33-35,39H,17,20,23-24H2,1-2H3,(H,40,42)(H,41,43)/t25-,30-,33-,35+,47?/m1/s1
• InChIKey: KRLMUMCWUMNLHQ-JIIZXQRPSA-N
• XLogP: 6.32
• TPSA: 105.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.26
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The IUPAC name of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate (CID 118187672) is methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate.

What is the SMILES notation for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The canonical SMILES for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is COC(=O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C)[C@@H](CS(=O)c2ccc(Cl)cc2)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

The InChIKey is KRLMUMCWUMNLHQ-JIIZXQRPSA-N. The full InChI is InChI=1S/C37H40ClN3O5S/c1-25-33(24-47(44)31-21-18-29(38)19-22-31)46-30(23-39-25)20-17-26-11-9-10-16-32(26)40-36(42)35(41-37(43)45-2)34(27-12-5-3-6-13-27)28-14-7-4-8-15-28/h3-16,18-19,21-22,25,30,33-35,39H,17,20,23-24H2,1-2H3,(H,40,42)(H,41,43)/t25-,30-,33-,35+,47?/m1/s1.

What are the key properties of methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate?

methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate has a molecular weight of 674.26 g/mol, XLogP of 6.32, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(2S)-1-[2-[2-[(2R,5R,6S)-6-[(4-chlorophenyl)sulfinylmethyl]-5-methylmorpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamate is sourced from PubChem (CID 118187672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).