[(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

C35H42N4O6 — CID 122613698

About [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid

[(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (PubChem CID 122613698) has the molecular formula C35H42N4O6 and a molecular weight of 614.74 g/mol. Its IUPAC name is [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.

Molecular Properties

• Compound Name: [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
• PubChem CID: 122613698
• Molecular Formula: C35H42N4O6
• Molecular Weight: 614.74 g/mol
• Exact Mass: 614.31
• IUPAC Name: [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid
• SMILES: CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C(C)(OC(N)=O)C2CC2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C35H42N4O6/c1-35(26-18-19-26,45-33(36)41)29-22-44-27(21-37-29)20-17-23-11-9-10-16-28(23)38-32(40)31(39(2)34(42)43)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,26-27,29-31,37H,17-22H2,1-2H3,(H2,36,41)(H,38,40)(H,42,43)/t27-,29+,31+,35?/m1/s1
• InChIKey: SDNRUDDSUVUQGZ-GYCUNYRLSA-N
• XLogP: 4.99
• TPSA: 143.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	614.74
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The IUPAC name of [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid (CID 122613698) is [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid.

What is the SMILES notation for [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The canonical SMILES for [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is CN(C(=O)O)[C@H](C(=O)Nc1ccccc1CC[C@@H]1CN[C@H](C(C)(OC(N)=O)C2CC2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

The InChIKey is SDNRUDDSUVUQGZ-GYCUNYRLSA-N. The full InChI is InChI=1S/C35H42N4O6/c1-35(26-18-19-26,45-33(36)41)29-22-44-27(21-37-29)20-17-23-11-9-10-16-28(23)38-32(40)31(39(2)34(42)43)30(24-12-5-3-6-13-24)25-14-7-4-8-15-25/h3-16,26-27,29-31,37H,17-22H2,1-2H3,(H2,36,41)(H,38,40)(H,42,43)/t27-,29+,31+,35?/m1/s1.

What are the key properties of [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid?

[(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid has a molecular weight of 614.74 g/mol, XLogP of 4.99, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S)-1-[2-[2-[(2R,5S)-5-(1-carbamoyloxy-1-cyclopropylethyl)morpholin-2-yl]ethyl]anilino]-1-oxo-3,3-diphenylpropan-2-yl]-methylcarbamic acid is sourced from PubChem (CID 122613698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).