tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate

C42H48FN5O8 — CID 86726316

About tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate

tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate (PubChem CID 86726316) has the molecular formula C42H48FN5O8 and a molecular weight of 769.87 g/mol. Its IUPAC name is tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate
• PubChem CID: 86726316
• Molecular Formula: C42H48FN5O8
• Molecular Weight: 769.87 g/mol
• Exact Mass: 769.35
• IUPAC Name: tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate
• SMILES: COC(=O)N[C@H](C(=O)Nc1ncccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C42H48FN5O8/c1-42(2,3)56-41(52)48-25-34(54-26-33(48)27-55-39(50)45-24-28-17-20-32(43)21-18-28)22-19-31-16-11-23-44-37(31)47-38(49)36(46-40(51)53-4)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-18,20-21,23,33-36H,19,22,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,44,47,49)/t33-,34+,36-/m0/s1
• InChIKey: HULFSWMBKONCJL-LFBNJJMOSA-N
• XLogP: 6.58
• TPSA: 157.42 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	769.87
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate (CID 86726316) is tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate is COC(=O)N[C@H](C(=O)Nc1ncccc1CC[C@@H]1CN(C(=O)OC(C)(C)C)[C@H](COC(=O)NCc2ccc(F)cc2)CO1)C(c1ccccc1)c1ccccc1.

What is the InChIKey of tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate?

The InChIKey is HULFSWMBKONCJL-LFBNJJMOSA-N. The full InChI is InChI=1S/C42H48FN5O8/c1-42(2,3)56-41(52)48-25-34(54-26-33(48)27-55-39(50)45-24-28-17-20-32(43)21-18-28)22-19-31-16-11-23-44-37(31)47-38(49)36(46-40(51)53-4)35(29-12-7-5-8-13-29)30-14-9-6-10-15-30/h5-18,20-21,23,33-36H,19,22,24-27H2,1-4H3,(H,45,50)(H,46,51)(H,44,47,49)/t33-,34+,36-/m0/s1.

What are the key properties of tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate?

tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate has a molecular weight of 769.87 g/mol, XLogP of 6.58, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-5-[(4-fluorophenyl)methylcarbamoyloxymethyl]-2-[2-[2-[[(2S)-2-(methoxycarbonylamino)-3,3-diphenylpropanoyl]amino]-3-pyridinyl]ethyl]morpholine-4-carboxylate is sourced from PubChem (CID 86726316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).