methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate

C25H34N2O4 — CID 134231665

IUPACmethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)26-17-9-8-12-22(23(28)30-4)27-18-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h5-7,10-11,13-16,22,27H,8-9,12,17-18H2,1-4H3,(H,26,29)
InChIKeyTWKKEHOZWFJZJN-UHFFFAOYSA-N
MW426.56 g/mol
LogP4.68
Rot. Bonds10

About methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate

methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate (PubChem CID 134231665) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate.

Molecular Properties

Compound Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
PubChem CID134231665
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Namemethyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)OC(C)(C)C)NCc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)26-17-9-8-12-22(23(28)30-4)27-18-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h5-7,10-11,13-16,22,27H,8-9,12,17-18H2,1-4H3,(H,26,29)
InChIKeyTWKKEHOZWFJZJN-UHFFFAOYSA-N
XLogP4.68
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 54.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl (2R)-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 18396930
(2S)-2-(benzylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoic acid
CID 101104055
methyl 2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethylamino]-5-phenylpentanoate
CID 171550382
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 11132998
tert-butyl N-[4-amino-3-(benzylamino)-4-oxobutyl]carbamate
CID 102730645
methyl (2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropanoyl]amino]hexanoate
CID 100984340
methyl (2R)-5-[(2-methylpropan-2-yl)oxycarbonylamino]-2-(phenylmethoxycarbonylamino)pentanoate
CID 14488980
methyl (2R)-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-6-(phenylmethoxycarbonylamino)hexanoyl]amino]-6-(phenylmethoxycarbonylamino)hexanoate
CID 99658303
tert-butyl 2-(benzylamino)decanoate
CID 162010682
methyl (2S)-6-anilino-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 171482606
methyl (2S)-2-(methylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 122173697
methyl (2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-5-[4-[4-(phenylmethoxycarbonylamino)butyl]phenyl]pentanoate
CID 59750554

Frequently Asked Questions

What is the IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate?
The IUPAC name of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate (CID 134231665) is methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate.
What is the SMILES notation for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate?
The canonical SMILES for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate is COC(=O)C(CCCCNC(=O)OC(C)(C)C)NCc1ccc(-c2ccccc2)cc1.
What is the InChIKey of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate?
The InChIKey is TWKKEHOZWFJZJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-25(2,3)31-24(29)26-17-9-8-12-22(23(28)30-4)27-18-19-13-15-21(16-14-19)20-10-6-5-7-11-20/h5-7,10-11,13-16,22,27H,8-9,12,17-18H2,1-4H3,(H,26,29).
What are the key properties of methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate?
methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate has a molecular weight of 426.56 g/mol, XLogP of 4.68, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(4-phenylphenyl)methylamino]hexanoate is sourced from PubChem (CID 134231665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).