benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate

C27H29NO2 — CID 58416912

IUPACbenzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-22(19-23-11-5-2-6-12-23)17-18-26(20-24-13-7-3-8-14-24)28-27(29)30-21-25-15-9-4-10-16-25/h2-18,22,26H,19-21H2,1H3,(H,28,29)/b18-17+/t22-,26-/m0/s1
InChIKeyNVRVWFRASWWEKO-SRWHSLIMSA-N
MW399.53 g/mol
LogP5.96
Rot. Bonds9

About benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate

benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate (PubChem CID 58416912) has the molecular formula C27H29NO2 and a molecular weight of 399.53 g/mol. Its IUPAC name is benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
PubChem CID58416912
Molecular FormulaC27H29NO2
Molecular Weight399.53 g/mol
Exact Mass399.22
IUPAC Namebenzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate
SMILESC[C@@H](/C=C/[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1
InChIInChI=1S/C27H29NO2/c1-22(19-23-11-5-2-6-12-23)17-18-26(20-24-13-7-3-8-14-24)28-27(29)30-21-25-15-9-4-10-16-25/h2-18,22,26H,19-21H2,1H3,(H,28,29)/b18-17+/t22-,26-/m0/s1
InChIKeyNVRVWFRASWWEKO-SRWHSLIMSA-N
XLogP5.96
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.53
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

benzyl (Z,4R)-5-phenyl-4-(phenylmethoxycarbonylamino)pent-2-enoate
CID 177455806
(Z,6S)-7-phenyl-6-(phenylmethoxycarbonylamino)hept-4-enoic acid
CID 70048195
benzyl N-[(2R)-1-oxo-3-(4-propan-2-ylphenyl)propan-2-yl]carbamate
CID 89155610
tert-butyl (E,2R,5S)-2-benzyl-6-hydroxy-5-(phenylmethoxycarbonylamino)hex-3-enoate
CID 11048169
benzyl N-[(2S)-3,3-dimethyl-1-phenylbutan-2-yl]carbamate
CID 59064326
benzyl N-[4-methyl-1-oxo-1-[(1-oxo-3-phenylpropan-2-yl)amino]pentan-2-yl]carbamate
CID 10178881
benzyl N-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methyl-1,6-diphenylhexan-2-yl]carbamate
CID 58416941
benzyl N-[(E,4S)-1-(dimethylamino)-6-methyl-1-oxohept-2-en-4-yl]carbamate
CID 71598105
benzyl N-[(2R)-3-oxo-1-phenylbutan-2-yl]carbamate
CID 5289617
benzyl N-[4-methyl-1-[[4-methyl-1-[[(E)-4-methylsulfonyl-1-phenylbut-3-en-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10210470
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
5-oxo-4-(phenylmethoxycarbonylamino)pentanoic acid
CID 18711702

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate?
The IUPAC name of benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate (CID 58416912) is benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate?
The canonical SMILES for benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate is C[C@@H](/C=C/[C@@H](Cc1ccccc1)NC(=O)OCc1ccccc1)Cc1ccccc1.
What is the InChIKey of benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate?
The InChIKey is NVRVWFRASWWEKO-SRWHSLIMSA-N. The full InChI is InChI=1S/C27H29NO2/c1-22(19-23-11-5-2-6-12-23)17-18-26(20-24-13-7-3-8-14-24)28-27(29)30-21-25-15-9-4-10-16-25/h2-18,22,26H,19-21H2,1H3,(H,28,29)/b18-17+/t22-,26-/m0/s1.
What are the key properties of benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate?
benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate has a molecular weight of 399.53 g/mol, XLogP of 5.96, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(E,2R,5R)-5-methyl-1,6-diphenylhex-3-en-2-yl]carbamate is sourced from PubChem (CID 58416912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).