N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide

C28H37NO4 — CID 155810677

IUPACN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(CNC(=O)C(C)c1ccc(CC(C)C)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C28H37NO4/c1-17(2)15-20-8-11-22(12-9-20)18(3)26(30)29-16-21-7-6-14-28(5)25(33-28)24-23(13-10-21)19(4)27(31)32-24/h7-9,11-12,17-18,23-25H,4,6,10,13-16H2,1-3,5H3,(H,29,30)/b21-7+/t18?,23-,24-,25-,28+/m0/s1
InChIKeyMHWDIEYCBPYGLO-WGXNNALFSA-N
MW451.61 g/mol
LogP4.86
Rot. Bonds6

About N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide

N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide (PubChem CID 155810677) has the molecular formula C28H37NO4 and a molecular weight of 451.61 g/mol. Its IUPAC name is N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide.

Molecular Properties

Compound NameN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
PubChem CID155810677
Molecular FormulaC28H37NO4
Molecular Weight451.61 g/mol
Exact Mass451.27
IUPAC NameN-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide
SMILESC=C1C(=O)O[C@H]2[C@H]1CC/C(CNC(=O)C(C)c1ccc(CC(C)C)cc1)=C\CC[C@@]1(C)O[C@@H]21
InChIInChI=1S/C28H37NO4/c1-17(2)15-20-8-11-22(12-9-20)18(3)26(30)29-16-21-7-6-14-28(5)25(33-28)24-23(13-10-21)19(4)27(31)32-24/h7-9,11-12,17-18,23-25H,4,6,10,13-16H2,1-3,5H3,(H,29,30)/b21-7+/t18?,23-,24-,25-,28+/m0/s1
InChIKeyMHWDIEYCBPYGLO-WGXNNALFSA-N
XLogP4.86
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.61
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide with MolForge

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Related Compounds

[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[10-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]decyl]carbamate
CID 121390733
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 121390743
N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]naphthalene-2-sulfonamide
CID 118245701
4-[carboxy-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]amino]butyl-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]carbamic acid
CID 135305865
(1S,2R,4R,7E,11S)-4-methyl-12-methylidene-8-[[4-(trifluoromethyl)phenyl]methoxymethyl]-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-13-one
CID 86567376
[(1S,2S,4R,7E,11S)-4,12,12-trimethyl-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[8-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methoxycarbonylamino]octyl]carbamate
CID 145095806
2-(dimethylamino)ethyl [(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl carbonate
CID 123623273
[(1S,2S,4R,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl 4-cyanobenzoate
CID 123837632
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(1H-indol-3-yl)ethyl]carbamate
CID 155811000
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-4-[[4-[(3,5-dioxo-2-phenyl-1,2,4-thiadiazolidin-4-yl)methyl]phenyl]methylamino]-4-oxobut-2-enoate
CID 155814255
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl (E)-3-(1H-indol-3-yl)prop-2-enoate
CID 155805748
[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl N-[2-(5-methoxy-1H-indol-3-yl)ethyl]carbamate
CID 155813269

Frequently Asked Questions

What is the IUPAC name of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The IUPAC name of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide (CID 155810677) is N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide.
What is the SMILES notation for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The canonical SMILES for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide is C=C1C(=O)O[C@H]2[C@H]1CC/C(CNC(=O)C(C)c1ccc(CC(C)C)cc1)=C\CC[C@@]1(C)O[C@@H]21.
What is the InChIKey of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
The InChIKey is MHWDIEYCBPYGLO-WGXNNALFSA-N. The full InChI is InChI=1S/C28H37NO4/c1-17(2)15-20-8-11-22(12-9-20)18(3)26(30)29-16-21-7-6-14-28(5)25(33-28)24-23(13-10-21)19(4)27(31)32-24/h7-9,11-12,17-18,23-25H,4,6,10,13-16H2,1-3,5H3,(H,29,30)/b21-7+/t18?,23-,24-,25-,28+/m0/s1.
What are the key properties of N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide?
N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide has a molecular weight of 451.61 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(1S,2S,4R,7E,11S)-4-methyl-12-methylidene-13-oxo-3,14-dioxatricyclo[9.3.0.02,4]tetradec-7-en-8-yl]methyl]-2-[4-(2-methylpropyl)phenyl]propanamide is sourced from PubChem (CID 155810677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).