benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate

C18H26N2O3 — CID 71598105

IUPACbenzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-14(2)12-16(10-11-17(21)20(3)4)19-18(22)23-13-15-8-6-5-7-9-15/h5-11,14,16H,12-13H2,1-4H3,(H,19,22)/b11-10+/t16-/m1/s1
InChIKeyQMEPWVLJMJYYPY-SIFUEBAJSA-N
MW318.42 g/mol
LogP2.97
Rot. Bonds7

About benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate

benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate (PubChem CID 71598105) has the molecular formula C18H26N2O3 and a molecular weight of 318.42 g/mol. Its IUPAC name is benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
PubChem CID71598105
Molecular FormulaC18H26N2O3
Molecular Weight318.42 g/mol
Exact Mass318.19
IUPAC Namebenzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
SMILESCC(C)C[C@@H](/C=C/C(=O)N(C)C)NC(=O)OCc1ccccc1
InChIInChI=1S/C18H26N2O3/c1-14(2)12-16(10-11-17(21)20(3)4)19-18(22)23-13-15-8-6-5-7-9-15/h5-11,14,16H,12-13H2,1-4H3,(H,19,22)/b11-10+/t16-/m1/s1
InChIKeyQMEPWVLJMJYYPY-SIFUEBAJSA-N
XLogP2.97
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.42
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
benzyl N-[(E)-6-oxo-1-phenylhept-4-en-3-yl]carbamate
CID 102041272
benzyl N-[(2R)-1-[[(2S)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]carbamate
CID 15296014
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083
benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
(3S)-5-methyl-3-(phenylmethoxycarbonylamino)hexanoic acid
CID 11265942
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
benzyl N-(3-hydroxy-5-methylhexan-2-yl)carbamate
CID 20577893
benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
CID 58416912
methyl (E,4S)-6-methylsulfanyl-4-(phenylmethoxycarbonylamino)hex-2-enoate
CID 10903408
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-2-[(4-methyl-1-oxopentan-2-yl)amino]pentanoyl]amino]-1-oxopentan-2-yl]carbamate
CID 73014185
benzyl N-(1-amino-5-methyl-1-oxohexan-3-yl)carbamate
CID 67715838

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate?
The IUPAC name of benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate (CID 71598105) is benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate?
The canonical SMILES for benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate is CC(C)C[C@@H](/C=C/C(=O)N(C)C)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate?
The InChIKey is QMEPWVLJMJYYPY-SIFUEBAJSA-N. The full InChI is InChI=1S/C18H26N2O3/c1-14(2)12-16(10-11-17(21)20(3)4)19-18(22)23-13-15-8-6-5-7-9-15/h5-11,14,16H,12-13H2,1-4H3,(H,19,22)/b11-10+/t16-/m1/s1.
What are the key properties of benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate?
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate has a molecular weight of 318.42 g/mol, XLogP of 2.97, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate is sourced from PubChem (CID 71598105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).