[(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

C35H36ClN3O4S — CID 139384760

About [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid

[(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (PubChem CID 139384760) has the molecular formula C35H36ClN3O4S and a molecular weight of 630.21 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• PubChem CID: 139384760
• Molecular Formula: C35H36ClN3O4S
• Molecular Weight: 630.21 g/mol
• Exact Mass: 629.21
• IUPAC Name: [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid
• SMILES: O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](C(S)c2cccc(Cl)c2)O1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H36ClN3O4S/c36-27-16-9-15-26(20-27)33(44)30-22-37-21-28(43-30)19-18-23-10-7-8-17-29(23)38-34(40)32(39-35(41)42)31(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-17,20,28,30-33,37,39,44H,18-19,21-22H2,(H,38,40)(H,41,42)/t28-,30+,32+,33?/m1/s1
• InChIKey: RJCMBWXIYGZFAS-XRKZWMLXSA-N
• XLogP: 6.71
• TPSA: 99.69 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	630.21
LogP ≤ 5	6.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The IUPAC name of [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid (CID 139384760) is [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid.

What is the SMILES notation for [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The canonical SMILES for [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is O=C(O)N[C@H](C(=O)Nc1ccccc1CC[C@@H]1CNC[C@@H](C(S)c2cccc(Cl)c2)O1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

The InChIKey is RJCMBWXIYGZFAS-XRKZWMLXSA-N. The full InChI is InChI=1S/C35H36ClN3O4S/c36-27-16-9-15-26(20-27)33(44)30-22-37-21-28(43-30)19-18-23-10-7-8-17-29(23)38-34(40)32(39-35(41)42)31(24-11-3-1-4-12-24)25-13-5-2-6-14-25/h1-17,20,28,30-33,37,39,44H,18-19,21-22H2,(H,38,40)(H,41,42)/t28-,30+,32+,33?/m1/s1.

What are the key properties of [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid?

[(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid has a molecular weight of 630.21 g/mol, XLogP of 6.71, 11 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[2-[(2R,6S)-6-[(3-chlorophenyl)-sulfanylmethyl]morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]carbamic acid is sourced from PubChem (CID 139384760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).