methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate

C33H34N6O5 — CID 44624393

IUPACmethyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1
InChIInChI=1S/C33H34N6O5/c1-33(2,3)28(37-29(40)27-13-19-7-5-6-8-25(19)36-27)31(42)39-18-22-14-23(39)17-38(22)30(41)26-12-9-20(15-35-26)24-11-10-21(16-34-24)32(43)44-4/h5-13,15-16,22-23,28,36H,14,17-18H2,1-4H3,(H,37,40)/t22-,23-,28+/m0/s1
InChIKeyNJAYTZMMDFZIGF-UXWDXCIHSA-N
MW594.67 g/mol
LogP3.68
Rot. Bonds6

About methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate

methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate (PubChem CID 44624393) has the molecular formula C33H34N6O5 and a molecular weight of 594.67 g/mol. Its IUPAC name is methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
PubChem CID44624393
Molecular FormulaC33H34N6O5
Molecular Weight594.67 g/mol
Exact Mass594.26
IUPAC Namemethyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1
InChIInChI=1S/C33H34N6O5/c1-33(2,3)28(37-29(40)27-13-19-7-5-6-8-25(19)36-27)31(42)39-18-22-14-23(39)17-38(22)30(41)26-12-9-20(15-35-26)24-11-10-21(16-34-24)32(43)44-4/h5-13,15-16,22-23,28,36H,14,17-18H2,1-4H3,(H,37,40)/t22-,23-,28+/m0/s1
InChIKeyNJAYTZMMDFZIGF-UXWDXCIHSA-N
XLogP3.68
TPSA137.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.67
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The IUPAC name of methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate (CID 44624393) is methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate is COC(=O)c1ccc(-c2ccc(C(=O)N3C[C@@H]4C[C@H]3CN4C(=O)[C@@H](NC(=O)c3cc4ccccc4[nH]3)C(C)(C)C)nc2)nc1.
What is the InChIKey of methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
The InChIKey is NJAYTZMMDFZIGF-UXWDXCIHSA-N. The full InChI is InChI=1S/C33H34N6O5/c1-33(2,3)28(37-29(40)27-13-19-7-5-6-8-25(19)36-27)31(42)39-18-22-14-23(39)17-38(22)30(41)26-12-9-20(15-35-26)24-11-10-21(16-34-24)32(43)44-4/h5-13,15-16,22-23,28,36H,14,17-18H2,1-4H3,(H,37,40)/t22-,23-,28+/m0/s1.
What are the key properties of methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate?
methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate has a molecular weight of 594.67 g/mol, XLogP of 3.68, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyridine-3-carboxylate is sourced from PubChem (CID 44624393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).