methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate

C40H48N8O6 — CID 101441647

IUPACmethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nn2)nn1
InChIInChI=1S/C40H48N8O6/c1-40(2,3)54-39(51)42-32(22-14-15-23-41-38(50)53-28-31-20-12-7-13-21-31)33-26-47(45-43-33)35(24-29-16-8-5-9-17-29)34-27-48(46-44-34)36(37(49)52-4)25-30-18-10-6-11-19-30/h5-13,16-21,26-27,32,35-36H,14-15,22-25,28H2,1-4H3,(H,41,50)(H,42,51)/t32-,35-,36-/m0/s1
InChIKeyWOZZTXMBEBQQOD-PUBVIUOISA-N
MW736.87 g/mol
LogP6.32
Rot. Bonds17

About methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate

methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate (PubChem CID 101441647) has the molecular formula C40H48N8O6 and a molecular weight of 736.87 g/mol. Its IUPAC name is methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
PubChem CID101441647
Molecular FormulaC40H48N8O6
Molecular Weight736.87 g/mol
Exact Mass736.37
IUPAC Namemethyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
SMILESCOC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nn2)nn1
InChIInChI=1S/C40H48N8O6/c1-40(2,3)54-39(51)42-32(22-14-15-23-41-38(50)53-28-31-20-12-7-13-21-31)33-26-47(45-43-33)35(24-29-16-8-5-9-17-29)34-27-48(46-44-34)36(37(49)52-4)25-30-18-10-6-11-19-30/h5-13,16-21,26-27,32,35-36H,14-15,22-25,28H2,1-4H3,(H,41,50)(H,42,51)/t32-,35-,36-/m0/s1
InChIKeyWOZZTXMBEBQQOD-PUBVIUOISA-N
XLogP6.32
TPSA164.38 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds17
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500736.87
LogP ≤ 56.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate with MolForge

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Related Compounds

methyl (2S)-2-[4-[(1S)-1-[4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate
CID 101387253
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
benzyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]pentyl]carbamate
CID 15286885
benzyl N-[(5S)-6-bromo-5-[(2-methylpropan-2-yl)oxycarbonylamino]hexyl]carbamate
CID 165473241
methyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-methyl-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]butanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 24777678
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
[3-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxy-2,2-bis[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]oxymethyl]propyl] (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 122215981
benzyl N-[(5S,6S)-6,7-dihydroxy-5-[(2-methylpropan-2-yl)oxycarbonylamino]heptyl]carbamate
CID 10548778
(3S,4S)-3-amino-4-[(2-methylpropan-2-yl)oxycarbonylamino]-8-(phenylmethoxycarbonylamino)octanoic acid
CID 18607807

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?
The IUPAC name of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate (CID 101441647) is methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate.
What is the SMILES notation for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?
The canonical SMILES for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)n1cc([C@H](Cc2ccccc2)n2cc([C@H](CCCCNC(=O)OCc3ccccc3)NC(=O)OC(C)(C)C)nn2)nn1.
What is the InChIKey of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?
The InChIKey is WOZZTXMBEBQQOD-PUBVIUOISA-N. The full InChI is InChI=1S/C40H48N8O6/c1-40(2,3)54-39(51)42-32(22-14-15-23-41-38(50)53-28-31-20-12-7-13-21-31)33-26-47(45-43-33)35(24-29-16-8-5-9-17-29)34-27-48(46-44-34)36(37(49)52-4)25-30-18-10-6-11-19-30/h5-13,16-21,26-27,32,35-36H,14-15,22-25,28H2,1-4H3,(H,41,50)(H,42,51)/t32-,35-,36-/m0/s1.
What are the key properties of methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate?
methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate has a molecular weight of 736.87 g/mol, XLogP of 6.32, 17 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[4-[(1S)-1-[4-[(1S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-5-(phenylmethoxycarbonylamino)pentyl]triazol-1-yl]-2-phenylethyl]triazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 101441647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).