ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

C50H46F2N4O7 — CID 10887400

About ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate

ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 10887400) has the molecular formula C50H46F2N4O7 and a molecular weight of 852.94 g/mol. Its IUPAC name is ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

• Compound Name: ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• PubChem CID: 10887400
• Molecular Formula: C50H46F2N4O7
• Molecular Weight: 852.94 g/mol
• Exact Mass: 852.33
• IUPAC Name: ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate
• SMILES: CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O
• InChI: InChI=1S/C50H46F2N4O7/c1-2-62-46(58)30-27-40(26-29-45(57)55-50(37-18-9-4-10-19-37,38-20-11-5-12-21-38)39-22-13-6-14-23-39)53-47(59)44(33-36-25-28-41(51)42(52)32-36)56-31-15-24-43(48(56)60)54-49(61)63-34-35-16-7-3-8-17-35/h3-25,27-28,30-32,40,44H,2,26,29,33-34H2,1H3,(H,53,59)(H,54,61)(H,55,57)/b30-27+/t40-,44-/m0/s1
• InChIKey: VDOBHRUJVDWHNU-RHMTZRKJSA-N
• XLogP: 8.15
• TPSA: 144.83 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	852.94
LogP ≤ 5	8.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The IUPAC name of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 10887400) is ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate.

What is the SMILES notation for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The canonical SMILES for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)[C@H](Cc1ccc(F)c(F)c1)n1cccc(NC(=O)OCc2ccccc2)c1=O.

What is the InChIKey of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

The InChIKey is VDOBHRUJVDWHNU-RHMTZRKJSA-N. The full InChI is InChI=1S/C50H46F2N4O7/c1-2-62-46(58)30-27-40(26-29-45(57)55-50(37-18-9-4-10-19-37,38-20-11-5-12-21-38)39-22-13-6-14-23-39)53-47(59)44(33-36-25-28-41(51)42(52)32-36)56-31-15-24-43(48(56)60)54-49(61)63-34-35-16-7-3-8-17-35/h3-25,27-28,30-32,40,44H,2,26,29,33-34H2,1H3,(H,53,59)(H,54,61)(H,55,57)/b30-27+/t40-,44-/m0/s1.

What are the key properties of ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate?

ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 852.94 g/mol, XLogP of 8.15, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (E,4S)-4-[[(2S)-3-(3,4-difluorophenyl)-2-[2-oxo-3-(phenylmethoxycarbonylamino)-1-pyridinyl]propanoyl]amino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 10887400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).