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

C35H40N6O5 — CID 67215831

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

tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate (PubChem CID 67215831) has the molecular formula C35H40N6O5 and a molecular weight of 624.74 g/mol. Its IUPAC name is tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate
• PubChem CID: 67215831
• Molecular Formula: C35H40N6O5
• Molecular Weight: 624.74 g/mol
• Exact Mass: 624.31
• IUPAC Name: tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate
• SMILES: CC(C)(C)OC(=O)n1cccc1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1
• InChI: InChI=1S/C35H40N6O5/c1-34(2,3)29(38-30(42)27-16-21-10-7-8-11-25(21)37-27)32(44)41-20-23-17-24(41)19-40(23)31(43)26-14-13-22(18-36-26)28-12-9-15-39(28)33(45)46-35(4,5)6/h7-16,18,23-24,29,37H,17,19-20H2,1-6H3,(H,38,42)/t23-,24-,29+/m0/s1
• InChIKey: VIIIQTWKVCIPDV-NDIVSWGXSA-N
• XLogP: 5.08
• TPSA: 129.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.74
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate?

The IUPAC name of tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate (CID 67215831) is tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate.

What is the SMILES notation for tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate?

The canonical SMILES for tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate is CC(C)(C)OC(=O)n1cccc1-c1ccc(C(=O)N2C[C@@H]3C[C@H]2CN3C(=O)[C@@H](NC(=O)c2cc3ccccc3[nH]2)C(C)(C)C)nc1.

What is the InChIKey of tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate?

The InChIKey is VIIIQTWKVCIPDV-NDIVSWGXSA-N. The full InChI is InChI=1S/C35H40N6O5/c1-34(2,3)29(38-30(42)27-16-21-10-7-8-11-25(21)37-27)32(44)41-20-23-17-24(41)19-40(23)31(43)26-14-13-22(18-36-26)28-12-9-15-39(28)33(45)46-35(4,5)6/h7-16,18,23-24,29,37H,17,19-20H2,1-6H3,(H,38,42)/t23-,24-,29+/m0/s1.

What are the key properties of tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate?

tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate has a molecular weight of 624.74 g/mol, XLogP of 5.08, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[6-[(1S,4S)-5-[(2S)-2-(1H-indole-2-carbonylamino)-3,3-dimethylbutanoyl]-2,5-diazabicyclo[2.2.1]heptane-2-carbonyl]-3-pyridinyl]pyrrole-1-carboxylate is sourced from PubChem (CID 67215831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).