[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

C25H42N2O5 — CID 143223920

IUPAC[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESC=C/C=C\C=C(/C)COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O5/c1-10-11-12-13-19(6)16-31-23(29)21(15-18(4)5)26-22(28)20(14-17(2)3)27-24(30)32-25(7,8)9/h10-13,17-18,20-21H,1,14-16H2,2-9H3,(H,26,28)(H,27,30)/b12-11-,19-13+/t20?,21-/m0/s1
InChIKeyWMHZHTJVMWTSAM-DGFOTRBWSA-N
MW450.62 g/mol
LogP4.69
Rot. Bonds12

About [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate

[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (PubChem CID 143223920) has the molecular formula C25H42N2O5 and a molecular weight of 450.62 g/mol. Its IUPAC name is [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.

Molecular Properties

Compound Name[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
PubChem CID143223920
Molecular FormulaC25H42N2O5
Molecular Weight450.62 g/mol
Exact Mass450.31
IUPAC Name[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate
SMILESC=C/C=C\C=C(/C)COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C25H42N2O5/c1-10-11-12-13-19(6)16-31-23(29)21(15-18(4)5)26-22(28)20(14-17(2)3)27-24(30)32-25(7,8)9/h10-13,17-18,20-21H,1,14-16H2,2-9H3,(H,26,28)(H,27,30)/b12-11-,19-13+/t20?,21-/m0/s1
InChIKeyWMHZHTJVMWTSAM-DGFOTRBWSA-N
XLogP4.69
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.62
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]pentanoyl]amino]-5-oxopentanoate
CID 45139747
[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-4-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 45139743
[(E)-4-ethoxy-4-oxobut-2-enyl] (2S)-5-amino-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-5-oxopentanoate
CID 45139745
ethyl (E)-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]but-2-enoate
CID 145960951
Boc-Val-Leu-Gly-Oallyl
CID 100936973
methyl O-acryloyl-N-((tert-butoxycarbonyl)-L-leucyl)-L-threoninate
CID 164889153
[(2E)-2-ethenylpenta-2,4-dienyl] (2S)-2-[2-[[(2S)-3-(difluoromethoxy)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]propanoylamino]-4-methylpentanoate
CID 144576368
l-Norvalyl-l-norvaline, N-allyloxycarbonyl-, allyl ester
CID 91722480
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
Boc-Glu(O-tBu)-Val-OAllyl
CID 89960692
Prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate
CID 91102173
methyl (3S,6S,9S,12S,16E)-12-[(2-methylpropan-2-yl)oxycarbonylamino]-6,9-bis(2-methylpropyl)-5,8,11-trioxo-1,14-dioxa-4,7,10-triazacyclooctadec-16-ene-3-carboxylate
CID 121448488

Frequently Asked Questions

What is the IUPAC name of [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The IUPAC name of [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate (CID 143223920) is [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate.
What is the SMILES notation for [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The canonical SMILES for [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is C=C/C=C\C=C(/C)COC(=O)[C@H](CC(C)C)NC(=O)C(CC(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
The InChIKey is WMHZHTJVMWTSAM-DGFOTRBWSA-N. The full InChI is InChI=1S/C25H42N2O5/c1-10-11-12-13-19(6)16-31-23(29)21(15-18(4)5)26-22(28)20(14-17(2)3)27-24(30)32-25(7,8)9/h10-13,17-18,20-21H,1,14-16H2,2-9H3,(H,26,28)(H,27,30)/b12-11-,19-13+/t20?,21-/m0/s1.
What are the key properties of [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate?
[(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate has a molecular weight of 450.62 g/mol, XLogP of 4.69, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2E,4Z)-2-methylhepta-2,4,6-trienyl] (2S)-4-methyl-2-[[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoate is sourced from PubChem (CID 143223920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).