methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate

C35H41N3O10 — CID 70036054

IUPACmethyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N3O10/c1-35(2,3)48-34(44)38-26(30(40)36-19-8-9-20-46-28-14-10-13-27(39)29(28)32(42)45-4)21-23-15-17-25(18-16-23)37-31(41)33(43)47-22-24-11-6-5-7-12-24/h5-7,10-18,26,39H,8-9,19-22H2,1-4H3,(H,36,40)(H,37,41)(H,38,44)/t26-/m0/s1
InChIKeyTXCRAHKMVAOBDP-SANMLTNESA-N
MW663.72 g/mol
LogP4.27
Rot. Bonds14

About methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate

methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate (PubChem CID 70036054) has the molecular formula C35H41N3O10 and a molecular weight of 663.72 g/mol. Its IUPAC name is methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate.

Molecular Properties

Compound Namemethyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate
PubChem CID70036054
Molecular FormulaC35H41N3O10
Molecular Weight663.72 g/mol
Exact Mass663.28
IUPAC Namemethyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate
SMILESCOC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C
InChIInChI=1S/C35H41N3O10/c1-35(2,3)48-34(44)38-26(30(40)36-19-8-9-20-46-28-14-10-13-27(39)29(28)32(42)45-4)21-23-15-17-25(18-16-23)37-31(41)33(43)47-22-24-11-6-5-7-12-24/h5-7,10-18,26,39H,8-9,19-22H2,1-4H3,(H,36,40)(H,37,41)(H,38,44)/t26-/m0/s1
InChIKeyTXCRAHKMVAOBDP-SANMLTNESA-N
XLogP4.27
TPSA178.59 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.72
LogP ≤ 54.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate?
The IUPAC name of methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate (CID 70036054) is methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate.
What is the SMILES notation for methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate?
The canonical SMILES for methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate is COC(=O)c1c(O)cccc1OCCCCNC(=O)[C@H](Cc1ccc(NC(=O)C(=O)OCc2ccccc2)cc1)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate?
The InChIKey is TXCRAHKMVAOBDP-SANMLTNESA-N. The full InChI is InChI=1S/C35H41N3O10/c1-35(2,3)48-34(44)38-26(30(40)36-19-8-9-20-46-28-14-10-13-27(39)29(28)32(42)45-4)21-23-15-17-25(18-16-23)37-31(41)33(43)47-22-24-11-6-5-7-12-24/h5-7,10-18,26,39H,8-9,19-22H2,1-4H3,(H,36,40)(H,37,41)(H,38,44)/t26-/m0/s1.
What are the key properties of methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate?
methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate has a molecular weight of 663.72 g/mol, XLogP of 4.27, 14 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-6-[4-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[4-[(2-oxo-2-phenylmethoxyacetyl)amino]phenyl]propanoyl]amino]butoxy]benzoate is sourced from PubChem (CID 70036054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).