(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide

C19H28N4O2 — CID 118785895

IUPAC(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H28N4O2/c1-12(24)23-17(9-15-10-20-11-22-15)18(25)21-7-6-13-4-5-14-8-16(13)19(14,2)3/h4,10-11,14,16-17H,5-9H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1
InChIKeyOFOBJSUVIHXRQH-XIRDDKMYSA-N
MW344.46 g/mol
LogP1.96
Rot. Bonds7

About (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide

(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide (PubChem CID 118785895) has the molecular formula C19H28N4O2 and a molecular weight of 344.46 g/mol. Its IUPAC name is (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
PubChem CID118785895
Molecular FormulaC19H28N4O2
Molecular Weight344.46 g/mol
Exact Mass344.22
IUPAC Name(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide
SMILESCC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C19H28N4O2/c1-12(24)23-17(9-15-10-20-11-22-15)18(25)21-7-6-13-4-5-14-8-16(13)19(14,2)3/h4,10-11,14,16-17H,5-9H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1
InChIKeyOFOBJSUVIHXRQH-XIRDDKMYSA-N
XLogP1.96
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-1H-imidazole-5-carboxamide
CID 118776187
(2S)-2-acetamido-N-[2-(3,4-dihydroxyphenyl)ethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101442129
2-acetamido-N-[2-(1H-imidazol-5-yl)ethyl]butanamide
CID 54153226
2-acetamido-3-(1H-imidazol-5-yl)propanoate
CID 23278346
(2S)-2-acetamido-N-(1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-ylmethyl)-3-(1H-imidazol-5-yl)propanamide
CID 91790845
N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-pyrazin-2-ylpropanamide
CID 118789106
2-[[(2S)-2-[[2-[(2-acetamidoacetyl)amino]acetyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]acetic acid
CID 71403967
[4-[(2S)-2-acetamido-3-[2-(1H-imidazol-5-yl)ethylamino]-3-oxopropyl]phenyl] dihydrogen phosphate
CID 51002670
(2S)-2-[(2-acetamidoacetyl)amino]-N-[2-[(2-amino-2-oxoethyl)amino]-2-oxoethyl]-3-(1H-imidazol-5-yl)propanamide
CID 101486858
(3S)-3-amino-4-[[(2S)-3-(1H-imidazol-5-yl)-1-oxo-1-(2-phenylethylamino)propan-2-yl]amino]-4-oxobutanoic acid
CID 67112441
N-[3-(1H-imidazol-5-yl)-1-oxo-1-(tetradecylamino)propan-2-yl]tetradecanamide
CID 123905839
3-(1H-imidazol-5-yl)-2-[2-(1H-imidazol-5-yl)ethylcarbamoylamino]propanoic acid
CID 65231297

Frequently Asked Questions

What is the IUPAC name of (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide?
The IUPAC name of (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide (CID 118785895) is (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide.
What is the SMILES notation for (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide?
The canonical SMILES for (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide is CC(=O)N[C@@H](Cc1cnc[nH]1)C(=O)NCCC1=CC[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide?
The InChIKey is OFOBJSUVIHXRQH-XIRDDKMYSA-N. The full InChI is InChI=1S/C19H28N4O2/c1-12(24)23-17(9-15-10-20-11-22-15)18(25)21-7-6-13-4-5-14-8-16(13)19(14,2)3/h4,10-11,14,16-17H,5-9H2,1-3H3,(H,20,22)(H,21,25)(H,23,24)/t14-,16-,17-/m0/s1.
What are the key properties of (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide?
(2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide has a molecular weight of 344.46 g/mol, XLogP of 1.96, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-acetamido-N-[2-[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl]ethyl]-3-(1H-imidazol-5-yl)propanamide is sourced from PubChem (CID 118785895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).