ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate

C27H35N5O5 — CID 118796777

About ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate

ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate (PubChem CID 118796777) has the molecular formula C27H35N5O5 and a molecular weight of 509.61 g/mol. Its IUPAC name is ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate
• PubChem CID: 118796777
• Molecular Formula: C27H35N5O5
• Molecular Weight: 509.61 g/mol
• Exact Mass: 509.26
• IUPAC Name: ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate
• SMILES: CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21
• InChI: InChI=1S/C27H35N5O5/c1-3-37-27(36)20(12-17-8-5-4-6-9-17)29-26(35)22-14-18-13-21(18)32(22)23(34)15-31-25-19(10-7-11-28-25)24(30-31)16(2)33/h7,10-11,17-18,20-22H,3-6,8-9,12-15H2,1-2H3,(H,29,35)/t18-,20+,21-,22+/m1/s1
• InChIKey: UTRFPTKWFWFPOH-ZDFPQIBNSA-N
• XLogP: 2.64
• TPSA: 123.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	509.61
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate?

The IUPAC name of ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate (CID 118796777) is ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate.

What is the SMILES notation for ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate?

The canonical SMILES for ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate is CCOC(=O)[C@H](CC1CCCCC1)NC(=O)[C@@H]1C[C@H]2C[C@H]2N1C(=O)Cn1nc(C(C)=O)c2cccnc21.

What is the InChIKey of ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate?

The InChIKey is UTRFPTKWFWFPOH-ZDFPQIBNSA-N. The full InChI is InChI=1S/C27H35N5O5/c1-3-37-27(36)20(12-17-8-5-4-6-9-17)29-26(35)22-14-18-13-21(18)32(22)23(34)15-31-25-19(10-7-11-28-25)24(30-31)16(2)33/h7,10-11,17-18,20-22H,3-6,8-9,12-15H2,1-2H3,(H,29,35)/t18-,20+,21-,22+/m1/s1.

What are the key properties of ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate?

ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate has a molecular weight of 509.61 g/mol, XLogP of 2.64, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[(1R,3S,5R)-2-[2-(3-acetylpyrazolo[5,4-b]pyridin-1-yl)acetyl]-2-azabicyclo[3.1.0]hexane-3-carbonyl]amino]-3-cyclohexylpropanoate is sourced from PubChem (CID 118796777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).