4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

C51H61N7O8 — CID 134350051

IUPAC4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(CN2CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)C[C@@H]2CCCCNC(=O)OC(C)(C)C)nc(C(=O)O)c1
InChIInChI=1S/C51H61N7O8/c1-37-27-44(55-46(28-37)47(59)60)33-58-26-25-56(31-42-29-40(18-21-52-42)48(61)64-35-38-13-7-5-8-14-38)23-24-57(34-45(58)17-11-12-20-54-50(63)66-51(2,3)4)32-43-30-41(19-22-53-43)49(62)65-36-39-15-9-6-10-16-39/h5-10,13-16,18-19,21-22,27-30,45H,11-12,17,20,23-26,31-36H2,1-4H3,(H,54,63)(H,59,60)/t45-/m0/s1
InChIKeyBIQAHLIVDDQESI-GWHBCOKCSA-N
MW900.09 g/mol
LogP7.48
Rot. Bonds18

About 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid

4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (PubChem CID 134350051) has the molecular formula C51H61N7O8 and a molecular weight of 900.09 g/mol. Its IUPAC name is 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
PubChem CID134350051
Molecular FormulaC51H61N7O8
Molecular Weight900.09 g/mol
Exact Mass899.46
IUPAC Name4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid
SMILESCc1cc(CN2CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)C[C@@H]2CCCCNC(=O)OC(C)(C)C)nc(C(=O)O)c1
InChIInChI=1S/C51H61N7O8/c1-37-27-44(55-46(28-37)47(59)60)33-58-26-25-56(31-42-29-40(18-21-52-42)48(61)64-35-38-13-7-5-8-14-38)23-24-57(34-45(58)17-11-12-20-54-50(63)66-51(2,3)4)32-43-30-41(19-22-53-43)49(62)65-36-39-15-9-6-10-16-39/h5-10,13-16,18-19,21-22,27-30,45H,11-12,17,20,23-26,31-36H2,1-4H3,(H,54,63)(H,59,60)/t45-/m0/s1
InChIKeyBIQAHLIVDDQESI-GWHBCOKCSA-N
XLogP7.48
TPSA176.62 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds18
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500900.09
LogP ≤ 57.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The IUPAC name of 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid (CID 134350051) is 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The canonical SMILES for 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is Cc1cc(CN2CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)CCN(Cc3cc(C(=O)OCc4ccccc4)ccn3)C[C@@H]2CCCCNC(=O)OC(C)(C)C)nc(C(=O)O)c1.
What is the InChIKey of 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
The InChIKey is BIQAHLIVDDQESI-GWHBCOKCSA-N. The full InChI is InChI=1S/C51H61N7O8/c1-37-27-44(55-46(28-37)47(59)60)33-58-26-25-56(31-42-29-40(18-21-52-42)48(61)64-35-38-13-7-5-8-14-38)23-24-57(34-45(58)17-11-12-20-54-50(63)66-51(2,3)4)32-43-30-41(19-22-53-43)49(62)65-36-39-15-9-6-10-16-39/h5-10,13-16,18-19,21-22,27-30,45H,11-12,17,20,23-26,31-36H2,1-4H3,(H,54,63)(H,59,60)/t45-/m0/s1.
What are the key properties of 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid?
4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid has a molecular weight of 900.09 g/mol, XLogP of 7.48, 18 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-6-[[(2S)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-4,7-bis[(4-phenylmethoxycarbonyl-2-pyridinyl)methyl]-1,4,7-triazonan-1-yl]methyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 134350051), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).