ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate

C23H40N2O5 — CID 56591065

IUPACethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O5/c1-9-29-21(27)13-11-18(14-16(2)3)24-20(26)12-10-19(15-17(4)5)25-22(28)30-23(6,7)8/h10-13,16-19H,9,14-15H2,1-8H3,(H,24,26)(H,25,28)/b12-10+,13-11+/t18-,19-/m1/s1
InChIKeyVJBOTASPUZOTLR-XEWHYRIZSA-N
MW424.58 g/mol
LogP4.13
Rot. Bonds11

About ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate

ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate (PubChem CID 56591065) has the molecular formula C23H40N2O5 and a molecular weight of 424.58 g/mol. Its IUPAC name is ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate.

Molecular Properties

Compound Nameethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate
PubChem CID56591065
Molecular FormulaC23H40N2O5
Molecular Weight424.58 g/mol
Exact Mass424.29
IUPAC Nameethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate
SMILESCCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C23H40N2O5/c1-9-29-21(27)13-11-18(14-16(2)3)24-20(26)12-10-19(15-17(4)5)25-22(28)30-23(6,7)8/h10-13,16-19H,9,14-15H2,1-8H3,(H,24,26)(H,25,28)/b12-10+,13-11+/t18-,19-/m1/s1
InChIKeyVJBOTASPUZOTLR-XEWHYRIZSA-N
XLogP4.13
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.58
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate?
The IUPAC name of ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate (CID 56591065) is ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate.
What is the SMILES notation for ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate?
The canonical SMILES for ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate is CCOC(=O)/C=C/[C@H](CC(C)C)NC(=O)/C=C/[C@H](CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate?
The InChIKey is VJBOTASPUZOTLR-XEWHYRIZSA-N. The full InChI is InChI=1S/C23H40N2O5/c1-9-29-21(27)13-11-18(14-16(2)3)24-20(26)12-10-19(15-17(4)5)25-22(28)30-23(6,7)8/h10-13,16-19H,9,14-15H2,1-8H3,(H,24,26)(H,25,28)/b12-10+,13-11+/t18-,19-/m1/s1.
What are the key properties of ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate?
ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate has a molecular weight of 424.58 g/mol, XLogP of 4.13, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E,4S)-6-methyl-4-[[(E,4S)-6-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]hept-2-enoyl]amino]hept-2-enoate is sourced from PubChem (CID 56591065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).