prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate

C22H32N2O5 — CID 91102173

IUPACprop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C1C=CC=CC=C1)C(C)C
InChIInChI=1S/C22H32N2O5/c1-7-14-28-20(26)17(15(2)3)23-19(25)18(16-12-10-8-9-11-13-16)24-21(27)29-22(4,5)6/h7-13,15-18H,1,14H2,2-6H3,(H,23,25)(H,24,27)
InChIKeyRYGDCNRNVOPIDJ-UHFFFAOYSA-N
MW404.51 g/mol
LogP3.05
Rot. Bonds8

About prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate

prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate (PubChem CID 91102173) has the molecular formula C22H32N2O5 and a molecular weight of 404.51 g/mol. Its IUPAC name is prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate.

Molecular Properties

Compound Nameprop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate
PubChem CID91102173
Molecular FormulaC22H32N2O5
Molecular Weight404.51 g/mol
Exact Mass404.23
IUPAC Nameprop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate
SMILESC=CCOC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C1C=CC=CC=C1)C(C)C
InChIInChI=1S/C22H32N2O5/c1-7-14-28-20(26)17(15(2)3)23-19(25)18(16-12-10-8-9-11-13-16)24-21(27)29-22(4,5)6/h7-13,15-18H,1,14H2,2-6H3,(H,23,25)(H,24,27)
InChIKeyRYGDCNRNVOPIDJ-UHFFFAOYSA-N
XLogP3.05
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.51
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (3S,6S,8E)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-5,12-dioxo-1-oxa-4-azacyclododec-8-ene-3-carboxylate
CID 102446174
3-Acetoxy-N-(N-BOC-(R)-valyl)-1,2,3,6-tetrahydropyridine
CID 68947314
ethyl 2-[3-methyl-6-[(2-methylpropan-2-yl)oxycarbonylamino]-7-oxo-5,6-dihydro-2H-azepin-1-yl]acetate
CID 69601363
[1-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-3,6-dihydro-2H-pyridin-3-yl] acetate
CID 77577667
N-tert-butoxycarbonyl O-allyl L-seryl L-valyl L-valine methyl ester
CID 86671348
prop-2-enyl (2S)-3-methyl-2-[[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]butanoate
CID 88542666
methyl (3Z,4Z,6Z)-3-butan-2-ylidene-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]amino]octa-4,6-dienoate
CID 90378813
Methyl 2-(cyclododecahexaenyl)-2-[[2-methyl-4-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-propylamino]-4-oxobutanoyl]amino]acetate
CID 90786033
Prop-2-enyl 3-methyl-2-[2-(3-methylcyclohexa-1,5-dien-1-yl)propanoylamino]butanoate
CID 91539393
tert-butyl N-[(2S)-1-[[(Z)-6-[[(2S)-2-methylbutanoyl]amino]hex-3-enyl]amino]-3-[(2-methylpropan-2-yl)oxy]-1-oxopropan-2-yl]carbamate
CID 121445130
butyl (2S,5S,8S,10E,13S)-13-[(2-methylpropan-2-yl)oxycarbonylamino]-2,5-bis(2-methylpropyl)-3,6,14-trioxo-1,4,7-triazacyclotetradec-10-ene-8-carboxylate
CID 121448477
2-Methylidenebut-3-enyl 3-methyl-2-[methyl-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethyl]amino]butanoate
CID 123429834

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate?
The IUPAC name of prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate (CID 91102173) is prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate.
What is the SMILES notation for prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate?
The canonical SMILES for prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate is C=CCOC(=O)C(NC(=O)C(NC(=O)OC(C)(C)C)C1C=CC=CC=C1)C(C)C.
What is the InChIKey of prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate?
The InChIKey is RYGDCNRNVOPIDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32N2O5/c1-7-14-28-20(26)17(15(2)3)23-19(25)18(16-12-10-8-9-11-13-16)24-21(27)29-22(4,5)6/h7-13,15-18H,1,14H2,2-6H3,(H,23,25)(H,24,27).
What are the key properties of prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate?
prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate has a molecular weight of 404.51 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[[2-cyclohepta-2,4,6-trien-1-yl-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]amino]-3-methylbutanoate is sourced from PubChem (CID 91102173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).