carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid

C26H36N2O8 — CID 161305895

IUPACcarbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.O=C=O
InChIInChI=1S/C25H36N2O6.CO2/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6;2-1-3/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29);/t20-;/m0./s1
InChIKeyVIFXCHHUTSRWRT-BDQAORGHSA-N
MW504.58 g/mol
LogP4.41
Rot. Bonds9

About carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid

carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid (PubChem CID 161305895) has the molecular formula C26H36N2O8 and a molecular weight of 504.58 g/mol. Its IUPAC name is carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid.

Molecular Properties

Compound Namecarbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
PubChem CID161305895
Molecular FormulaC26H36N2O8
Molecular Weight504.58 g/mol
Exact Mass504.25
IUPAC Namecarbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid
SMILESCC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.O=C=O
InChIInChI=1S/C25H36N2O6.CO2/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6;2-1-3/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29);/t20-;/m0./s1
InChIKeyVIFXCHHUTSRWRT-BDQAORGHSA-N
XLogP4.41
TPSA148.10 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.58
LogP ≤ 54.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The IUPAC name of carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid (CID 161305895) is carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid.
What is the SMILES notation for carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The canonical SMILES for carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid is CC(C)(C)OC(=O)NCCC=Cc1cccc(C=CC[C@H](NC(=O)OC(C)(C)C)C(=O)O)c1.O=C=O.
What is the InChIKey of carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
The InChIKey is VIFXCHHUTSRWRT-BDQAORGHSA-N. The full InChI is InChI=1S/C25H36N2O6.CO2/c1-24(2,3)32-22(30)26-16-8-7-11-18-12-9-13-19(17-18)14-10-15-20(21(28)29)27-23(31)33-25(4,5)6;2-1-3/h7,9-14,17,20H,8,15-16H2,1-6H3,(H,26,30)(H,27,31)(H,28,29);/t20-;/m0./s1.
What are the key properties of carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid?
carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid has a molecular weight of 504.58 g/mol, XLogP of 4.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for carbon dioxide;(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[3-[4-[(2-methylpropan-2-yl)oxycarbonylamino]but-1-enyl]phenyl]pent-4-enoic acid is sourced from PubChem (CID 161305895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).