ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate

C33H38N2O5 — CID 11800651

IUPACethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O5/c1-5-39-30(37)24-22-28(34-31(38)40-32(2,3)4)21-23-29(36)35-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,24,28H,5,21,23H2,1-4H3,(H,34,38)(H,35,36)/b24-22+/t28-/m0/s1
InChIKeyBXXKSYCPDCBGPI-WPJHKJGHSA-N
MW542.68 g/mol
LogP5.89
Rot. Bonds11

About ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate

ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate (PubChem CID 11800651) has the molecular formula C33H38N2O5 and a molecular weight of 542.68 g/mol. Its IUPAC name is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
PubChem CID11800651
Molecular FormulaC33H38N2O5
Molecular Weight542.68 g/mol
Exact Mass542.28
IUPAC Nameethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C33H38N2O5/c1-5-39-30(37)24-22-28(34-31(38)40-32(2,3)4)21-23-29(36)35-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,24,28H,5,21,23H2,1-4H3,(H,34,38)(H,35,36)/b24-22+/t28-/m0/s1
InChIKeyBXXKSYCPDCBGPI-WPJHKJGHSA-N
XLogP5.89
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.68
LogP ≤ 55.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?
The IUPAC name of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate (CID 11800651) is ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate is CCOC(=O)/C=C/[C@H](CCC(=O)NC(c1ccccc1)(c1ccccc1)c1ccccc1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?
The InChIKey is BXXKSYCPDCBGPI-WPJHKJGHSA-N. The full InChI is InChI=1S/C33H38N2O5/c1-5-39-30(37)24-22-28(34-31(38)40-32(2,3)4)21-23-29(36)35-33(25-15-9-6-10-16-25,26-17-11-7-12-18-26)27-19-13-8-14-20-27/h6-20,22,24,28H,5,21,23H2,1-4H3,(H,34,38)(H,35,36)/b24-22+/t28-/m0/s1.
What are the key properties of ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate?
ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate has a molecular weight of 542.68 g/mol, XLogP of 5.89, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-4-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-7-(tritylamino)hept-2-enoate is sourced from PubChem (CID 11800651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).