(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

C33H33N9O3 — CID 58286447

About (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (PubChem CID 58286447) has the molecular formula C33H33N9O3 and a molecular weight of 603.69 g/mol. Its IUPAC name is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

Molecular Properties

• Compound Name: (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• PubChem CID: 58286447
• Molecular Formula: C33H33N9O3
• Molecular Weight: 603.69 g/mol
• Exact Mass: 603.27
• IUPAC Name: (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione
• SMILES: CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(-c3nn[nH]n3)cn2)cn1
• InChI: InChI=1S/C33H33N9O3/c1-33(2,3)24(14-29(43)28-12-19-6-4-5-7-26(19)36-28)31(44)41-17-23-13-22(41)18-42(23)32(45)27-11-8-20(15-35-27)25-10-9-21(16-34-25)30-37-39-40-38-30/h4-12,15-16,22-24,36H,13-14,17-18H2,1-3H3,(H,37,38,39,40)/t22-,23-,24+/m0/s1
• InChIKey: SDWGJSLJLZCZLR-KMDXXIMOSA-N
• XLogP: 4.17
• TPSA: 153.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	603.69
LogP ≤ 5	4.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The IUPAC name of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione (CID 58286447) is (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione.

What is the SMILES notation for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The canonical SMILES for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is CC(C)(C)[C@H](CC(=O)c1cc2ccccc2[nH]1)C(=O)N1C[C@@H]2C[C@H]1CN2C(=O)c1ccc(-c2ccc(-c3nn[nH]n3)cn2)cn1.

What is the InChIKey of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

The InChIKey is SDWGJSLJLZCZLR-KMDXXIMOSA-N. The full InChI is InChI=1S/C33H33N9O3/c1-33(2,3)24(14-29(43)28-12-19-6-4-5-7-26(19)36-28)31(44)41-17-23-13-22(41)18-42(23)32(45)27-11-8-20(15-35-27)25-10-9-21(16-34-25)30-37-39-40-38-30/h4-12,15-16,22-24,36H,13-14,17-18H2,1-3H3,(H,37,38,39,40)/t22-,23-,24+/m0/s1.

What are the key properties of (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione?

(2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione has a molecular weight of 603.69 g/mol, XLogP of 4.17, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-tert-butyl-4-(1H-indol-2-yl)-1-[(1S,4S)-5-[5-[5-(2H-tetrazol-5-yl)-2-pyridinyl]pyridine-2-carbonyl]-2,5-diazabicyclo[2.2.1]heptan-2-yl]butane-1,4-dione is sourced from PubChem (CID 58286447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).