methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate

C42H64N4O14S2 — CID 54349642

IUPACmethyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate
SMILESCOOCC(CCCC(OC)OC)NC(=O)C(CCSSCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCC(OC)OC)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C42H64N4O14S2/c1-52-36(53-2)21-13-19-32(29-60-57-6)43-38(47)33(45-41(50)58-27-30-15-9-7-10-16-30)23-25-61-62-26-24-34(46-42(51)59-28-31-17-11-8-12-18-31)39(48)44-35(40(49)56-5)20-14-22-37(54-3)55-4/h7-12,15-18,32-37H,13-14,19-29H2,1-6H3,(H,43,47)(H,44,48)(H,45,50)(H,46,51)
InChIKeyUEUXZAHWESDZOH-UHFFFAOYSA-N
MW913.12 g/mol
LogP5.04
Rot. Bonds33

About methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate

methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate (PubChem CID 54349642) has the molecular formula C42H64N4O14S2 and a molecular weight of 913.12 g/mol. Its IUPAC name is methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate
PubChem CID54349642
Molecular FormulaC42H64N4O14S2
Molecular Weight913.12 g/mol
Exact Mass912.39
IUPAC Namemethyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate
SMILESCOOCC(CCCC(OC)OC)NC(=O)C(CCSSCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCC(OC)OC)C(=O)OC)NC(=O)OCc1ccccc1
InChIInChI=1S/C42H64N4O14S2/c1-52-36(53-2)21-13-19-32(29-60-57-6)43-38(47)33(45-41(50)58-27-30-15-9-7-10-16-30)23-25-61-62-26-24-34(46-42(51)59-28-31-17-11-8-12-18-31)39(48)44-35(40(49)56-5)20-14-22-37(54-3)55-4/h7-12,15-18,32-37H,13-14,19-29H2,1-6H3,(H,43,47)(H,44,48)(H,45,50)(H,46,51)
InChIKeyUEUXZAHWESDZOH-UHFFFAOYSA-N
XLogP5.04
TPSA216.54 Ų
H-Bond Donors4
H-Bond Acceptors16
Rotatable Bonds33
Heavy Atoms62
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500913.12
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R)-2-(phenylmethoxycarbonylamino)hexanoyl]amino]hexanoate
CID 91746288
methyl (2S)-2-[[(2S)-2-[[(2S)-2,6-bis(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 129176054
methyl 2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hexanoate
CID 3679515
methyl (2R)-5-hydroxy-2-(phenylmethoxycarbonylamino)pentanoate
CID 66909168
7-O-benzyl 1-O-methyl (2S,6R)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate
CID 12045550
methyl (2R)-6-oxo-2-(phenylmethoxycarbonylamino)hexanoate
CID 11426371
7-O-benzyl 1-O-methyl (2S)-6-amino-2-(phenylmethoxycarbonylamino)heptanedioate;hydrochloride
CID 69169633
dimethyl (2R,6S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)heptanedioate
CID 10742285
(2S)-4-methylsulfanyl-2-[[(2S)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 26793384
methyl 5-(diaminomethylideneamino)-2-[[3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoate
CID 139600682
methyl (2S)-3-(4-hydroxyphenyl)-2-[[(2R)-4-methylsulfanyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 25426727
methyl (2S)-5-oxo-5-phenyl-2-(phenylmethoxycarbonylamino)pentanoate
CID 15382400

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate?
The IUPAC name of methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate (CID 54349642) is methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate.
What is the SMILES notation for methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate?
The canonical SMILES for methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate is COOCC(CCCC(OC)OC)NC(=O)C(CCSSCCC(NC(=O)OCc1ccccc1)C(=O)NC(CCCC(OC)OC)C(=O)OC)NC(=O)OCc1ccccc1.
What is the InChIKey of methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate?
The InChIKey is UEUXZAHWESDZOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H64N4O14S2/c1-52-36(53-2)21-13-19-32(29-60-57-6)43-38(47)33(45-41(50)58-27-30-15-9-7-10-16-30)23-25-61-62-26-24-34(46-42(51)59-28-31-17-11-8-12-18-31)39(48)44-35(40(49)56-5)20-14-22-37(54-3)55-4/h7-12,15-18,32-37H,13-14,19-29H2,1-6H3,(H,43,47)(H,44,48)(H,45,50)(H,46,51).
What are the key properties of methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate?
methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate has a molecular weight of 913.12 g/mol, XLogP of 5.04, 33 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[4-[(6,6-dimethoxy-1-methylperoxyhexan-2-yl)amino]-4-oxo-3-(phenylmethoxycarbonylamino)butyl]disulfanyl]-2-(phenylmethoxycarbonylamino)butanoyl]amino]-6,6-dimethoxyhexanoate is sourced from PubChem (CID 54349642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).