benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate

C41H54N4O6 — CID 86756932

IUPACbenzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
SMILESCC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOCc1ccccc1)C(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O6/c1-5-32(4)28-45(38(46)25-16-26-42-41(49)50-29-34-19-11-7-12-20-34)43-39(47)37(27-31(2)3)36(24-15-23-33-17-9-6-10-18-33)40(48)44-51-30-35-21-13-8-14-22-35/h6-15,17-23,31-32,36-37H,5,16,24-30H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/b23-15+/t32-,36-,37+/m0/s1
InChIKeyWURHEGKAEMLSSM-SBYQSWOZSA-N
MW698.91 g/mol
LogP7.23
Rot. Bonds20

About benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate

benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate (PubChem CID 86756932) has the molecular formula C41H54N4O6 and a molecular weight of 698.91 g/mol. Its IUPAC name is benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
PubChem CID86756932
Molecular FormulaC41H54N4O6
Molecular Weight698.91 g/mol
Exact Mass698.40
IUPAC Namebenzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate
SMILESCC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOCc1ccccc1)C(=O)CCCNC(=O)OCc1ccccc1
InChIInChI=1S/C41H54N4O6/c1-5-32(4)28-45(38(46)25-16-26-42-41(49)50-29-34-19-11-7-12-20-34)43-39(47)37(27-31(2)3)36(24-15-23-33-17-9-6-10-18-33)40(48)44-51-30-35-21-13-8-14-22-35/h6-15,17-23,31-32,36-37H,5,16,24-30H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/b23-15+/t32-,36-,37+/m0/s1
InChIKeyWURHEGKAEMLSSM-SBYQSWOZSA-N
XLogP7.23
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds20
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.91
LogP ≤ 57.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-[(2S)-2-methylbutyl]amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232867
(2S,3R)-3-[[2-ethylbutanoyl-[2-(1,2,4-triazol-1-yl)acetyl]amino]carbamoyl]-5-methyl-N-phenylmethoxy-2-[(E)-3-phenylprop-2-enyl]hexanamide
CID 139917396
(2S,3R)-3-[[[(2R)-2-aminopropanoyl]-(2-methylpropyl)amino]carbamoyl]-N-hydroxy-5-methyl-2-(3-phenylprop-2-enyl)hexanamide
CID 173232947
(2R,3S)-N-(3-benzyl-2-oxoimidazolidin-4-yl)-2-(2-methylpropyl)-N'-phenylmethoxy-3-(3-phenylprop-2-enyl)butanediamide
CID 173284825
benzyl N-[(2R)-1-[2-methylpropyl-[[(3R)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hexanoyl]amino]amino]-1-oxopropan-2-yl]carbamate
CID 57280179
(2S)-2-amino-4-[[[(2R,3S)-3-(hydroxycarbamoyl)-2-(2-methylpropyl)-6-phenylhex-5-enoyl]amino]-(2-methylpropyl)amino]-4-oxobutanoic acid;2,2,2-trifluoroacetic acid
CID 173232992
(2S)-5-methyl-3-[[2-methylpropyl-(2-pyrrolidin-1-ylacetyl)amino]carbamoyl]-N-(oxan-2-yloxy)-2-(3-phenylprop-2-enyl)hexanamide
CID 86756914
(2S,3S)-3-[[N-(benzylcarbamoyl)anilino]carbamoyl]-5-methyl-2-(3-phenylprop-2-enyl)hexanoic acid
CID 54104825
benzyl N-(6-methylheptyl)carbamate
CID 59918495
ethyl (5S)-5-methyl-9-(phenylmethoxycarbonylamino)nonanoate
CID 158070429
tert-butyl (2S,3R)-3-[(N-benzylsulfonylanilino)carbamoyl]-5-methyl-2-[(E)-3-phenylprop-2-enyl]hexanoate
CID 86756728
tert-butyl N-[(2S)-4-methyl-1-[2-methylpropyl-[[(E,2R,3S)-2-(2-methylpropyl)-3-(oxan-2-yloxycarbamoyl)-6-phenylhex-5-enoyl]amino]amino]-1-oxopentan-2-yl]carbamate
CID 139917394

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate?
The IUPAC name of benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate (CID 86756932) is benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate.
What is the SMILES notation for benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate?
The canonical SMILES for benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate is CC[C@H](C)CN(NC(=O)[C@H](CC(C)C)[C@H](C/C=C/c1ccccc1)C(=O)NOCc1ccccc1)C(=O)CCCNC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate?
The InChIKey is WURHEGKAEMLSSM-SBYQSWOZSA-N. The full InChI is InChI=1S/C41H54N4O6/c1-5-32(4)28-45(38(46)25-16-26-42-41(49)50-29-34-19-11-7-12-20-34)43-39(47)37(27-31(2)3)36(24-15-23-33-17-9-6-10-18-33)40(48)44-51-30-35-21-13-8-14-22-35/h6-15,17-23,31-32,36-37H,5,16,24-30H2,1-4H3,(H,42,49)(H,43,47)(H,44,48)/b23-15+/t32-,36-,37+/m0/s1.
What are the key properties of benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate?
benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate has a molecular weight of 698.91 g/mol, XLogP of 7.23, 20 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[[(2S)-2-methylbutyl]-[[(E,2R,3S)-2-(2-methylpropyl)-6-phenyl-3-(phenylmethoxycarbamoyl)hex-5-enoyl]amino]amino]-4-oxobutyl]carbamate is sourced from PubChem (CID 86756932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).