[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate

C30H37N5O3 — CID 175284515

About [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate (PubChem CID 175284515) has the molecular formula C30H37N5O3 and a molecular weight of 515.66 g/mol. Its IUPAC name is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate.

Molecular Properties

• Compound Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate
• PubChem CID: 175284515
• Molecular Formula: C30H37N5O3
• Molecular Weight: 515.66 g/mol
• Exact Mass: 515.29
• IUPAC Name: [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate
• SMILES: CNC(Cc1c[nH]c2ccccc12)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2
• InChI: InChI=1S/C30H37N5O3/c1-33-24(8-20-15-34-23-5-3-2-4-22(20)23)28(37)38-30-12-17-6-18(13-30)11-29(10-17,16-30)26(32)27(36)35-21(14-31)7-19-9-25(19)35/h2-5,15,17-19,21,24-26,33-34H,6-13,16,32H2,1H3/t17-,18?,19?,21-,24?,25?,26+,29?,30?/m0/s1
• InChIKey: RTSSJIOBAHFCOV-LAEBKZBGSA-N
• XLogP: 3.02
• TPSA: 124.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.66
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate?

The IUPAC name of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate (CID 175284515) is [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate.

What is the SMILES notation for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate?

The canonical SMILES for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate is CNC(Cc1c[nH]c2ccccc12)C(=O)OC12CC3C[C@H](C1)CC([C@H](N)C(=O)N1C4CC4C[C@H]1C#N)(C3)C2.

What is the InChIKey of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate?

The InChIKey is RTSSJIOBAHFCOV-LAEBKZBGSA-N. The full InChI is InChI=1S/C30H37N5O3/c1-33-24(8-20-15-34-23-5-3-2-4-22(20)23)28(37)38-30-12-17-6-18(13-30)11-29(10-17,16-30)26(32)27(36)35-21(14-31)7-19-9-25(19)35/h2-5,15,17-19,21,24-26,33-34H,6-13,16,32H2,1H3/t17-,18?,19?,21-,24?,25?,26+,29?,30?/m0/s1.

What are the key properties of [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate?

[(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate has a molecular weight of 515.66 g/mol, XLogP of 3.02, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [(7S)-3-[(1S)-1-amino-2-[(3S)-3-cyano-2-azabicyclo[3.1.0]hexan-2-yl]-2-oxoethyl]-1-adamantyl] 3-(1H-indol-3-yl)-2-(methylamino)propanoate is sourced from PubChem (CID 175284515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).