methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate

C35H36N6O7 — CID 67215799

IUPACmethyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)c(C(=O)OC)c2)nc1
InChIInChI=1S/C35H36N6O7/c1-35(2,3)29(39-30(42)27-13-19-8-6-7-9-26(19)38-27)32(44)41-18-22-14-23(41)17-40(22)31(43)28-24(34(46)48-5)12-21(16-37-28)25-11-10-20(15-36-25)33(45)47-4/h6-13,15-16,22-23,29,38H,14,17-18H2,1-5H3,(H,39,42)/t22-,23-,29+/m0/s1
InChIKeyJGBWSWKQKFLFQY-SBZVUBOMSA-N
MW652.71 g/mol
LogP3.47
Rot. Bonds7

About methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate

methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate (PubChem CID 67215799) has the molecular formula C35H36N6O7 and a molecular weight of 652.71 g/mol. Its IUPAC name is methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
PubChem CID67215799
Molecular FormulaC35H36N6O7
Molecular Weight652.71 g/mol
Exact Mass652.26
IUPAC Namemethyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2cnc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)c(C(=O)OC)c2)nc1
InChIInChI=1S/C35H36N6O7/c1-35(2,3)29(39-30(42)27-13-19-8-6-7-9-26(19)38-27)32(44)41-18-22-14-23(41)17-40(22)31(43)28-24(34(46)48-5)12-21(16-37-28)25-11-10-20(15-36-25)33(45)47-4/h6-13,15-16,22-23,29,38H,14,17-18H2,1-5H3,(H,39,42)/t22-,23-,29+/m0/s1
InChIKeyJGBWSWKQKFLFQY-SBZVUBOMSA-N
XLogP3.47
TPSA163.89 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500652.71
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The IUPAC name of methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate (CID 67215799) is methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate.
What is the SMILES notation for methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The canonical SMILES for methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate is COC(=O)c1ccc(-c2cnc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)c(C(=O)OC)c2)nc1.
What is the InChIKey of methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
The InChIKey is JGBWSWKQKFLFQY-SBZVUBOMSA-N. The full InChI is InChI=1S/C35H36N6O7/c1-35(2,3)29(39-30(42)27-13-19-8-6-7-9-26(19)38-27)32(44)41-18-22-14-23(41)17-40(22)31(43)28-24(34(46)48-5)12-21(16-37-28)25-11-10-20(15-36-25)33(45)47-4/h6-13,15-16,22-23,29,38H,14,17-18H2,1-5H3,(H,39,42)/t22-,23-,29+/m0/s1.
What are the key properties of methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate?
methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate has a molecular weight of 652.71 g/mol, XLogP of 3.47, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-5-(5-methoxycarbonyl-2-pyridinyl)pyridine-3-carboxylate is sourced from PubChem (CID 67215799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).