benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate

C35H35NO4 — CID 134866784

IUPACbenzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H35NO4/c1-2-33(38-25-29-17-9-4-10-18-29)34(39-26-30-19-11-5-12-20-30)32(24-23-28-15-7-3-8-16-28)36-35(37)40-27-31-21-13-6-14-22-31/h2-24,32-34H,1,25-27H2,(H,36,37)/t32-,33+,34-/m0/s1
InChIKeyDIQNWWNFLZSQGI-GMTSZFNJSA-N
MW533.67 g/mol
LogP7.35
Rot. Bonds14

About benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate

benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate (PubChem CID 134866784) has the molecular formula C35H35NO4 and a molecular weight of 533.67 g/mol. Its IUPAC name is benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
PubChem CID134866784
Molecular FormulaC35H35NO4
Molecular Weight533.67 g/mol
Exact Mass533.26
IUPAC Namebenzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
SMILESC=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=Cc1ccccc1)NC(=O)OCc1ccccc1
InChIInChI=1S/C35H35NO4/c1-2-33(38-25-29-17-9-4-10-18-29)34(39-26-30-19-11-5-12-20-30)32(24-23-28-15-7-3-8-16-28)36-35(37)40-27-31-21-13-6-14-22-31/h2-24,32-34H,1,25-27H2,(H,36,37)/t32-,33+,34-/m0/s1
InChIKeyDIQNWWNFLZSQGI-GMTSZFNJSA-N
XLogP7.35
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.67
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl N-[(2S,3R)-4-{[(2R,3S)-3-{[(benzyloxy)carbonyl]amino}-2-hydroxy-4-phenylbutyl]amino}-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 455714
dibenzyl ((2S,3R,4R,5S)-3,4-dihydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 10393187
dibenzyl ((2S,3S,5S)-3-hydroxy-1,6-diphenylhexane-2,5-diyl)dicarbamate
CID 460972
(2S,3R,4S,5S)-bis[N-(Benzyloxycarbonyl)amino]-3,4-dihydroxy-1,6-diphenylhexane
CID 464470
tert-butyl N-[(2S,3R)-3-fluoro-1-[(2S,3R,4S,5S,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]oxypent-4-en-2-yl]carbamate
CID 56954329
pent-4-enyl N-(1-trityloxybut-3-en-2-yl)carbamate
CID 10972236
(2S,3R,4R,5S)-2,5-bis-(N-(((benzyl)oxy)carbonyl)amino)-3,4-epoxy-1,6-diphenylhexane
CID 15384541
benzyl N-[(1S,4R,5S)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 17758489
dibenzyl ((1S,1'S)-((4R,5R)-2-thioxo-1,3-dioxolane-4,5-diyl)bis(2-phenylethane-1,1-diyl))dicarbamate
CID 25228893
benzyl N-[(1R,4R,5R)-4,5-bis(phenylmethoxy)cyclopent-2-en-1-yl]carbamate
CID 134866872
benzyl N-[(3R,4R,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate
CID 134866877
Benzyl 1-(phenylmethoxycarbonylamino)pent-4-en-2-yl carbonate
CID 401741

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate?
The IUPAC name of benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate (CID 134866784) is benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate.
What is the SMILES notation for benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate?
The canonical SMILES for benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate is C=C[C@@H](OCc1ccccc1)[C@@H](OCc1ccccc1)[C@H](C=Cc1ccccc1)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate?
The InChIKey is DIQNWWNFLZSQGI-GMTSZFNJSA-N. The full InChI is InChI=1S/C35H35NO4/c1-2-33(38-25-29-17-9-4-10-18-29)34(39-26-30-19-11-5-12-20-30)32(24-23-28-15-7-3-8-16-28)36-35(37)40-27-31-21-13-6-14-22-31/h2-24,32-34H,1,25-27H2,(H,36,37)/t32-,33+,34-/m0/s1.
What are the key properties of benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate?
benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate has a molecular weight of 533.67 g/mol, XLogP of 7.35, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3S,4S,5R)-1-phenyl-4,5-bis(phenylmethoxy)hepta-1,6-dien-3-yl]carbamate is sourced from PubChem (CID 134866784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).