tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate

C33H39N5O5 — CID 175191207

About tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate

tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate (PubChem CID 175191207) has the molecular formula C33H39N5O5 and a molecular weight of 585.71 g/mol. Its IUPAC name is tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate
• PubChem CID: 175191207
• Molecular Formula: C33H39N5O5
• Molecular Weight: 585.71 g/mol
• Exact Mass: 585.30
• IUPAC Name: tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate
• SMILES: CC(=O)N(C)c1cccc(C[C@H](NC(=O)C2CCC(C#N)CC2)C(=O)Nc2ccc3[nH]c(C(=O)OC(C)(C)C)cc3c2)c1
• InChI: InChI=1S/C33H39N5O5/c1-20(39)38(5)26-8-6-7-22(15-26)16-28(37-30(40)23-11-9-21(19-34)10-12-23)31(41)35-25-13-14-27-24(17-25)18-29(36-27)32(42)43-33(2,3)4/h6-8,13-15,17-18,21,23,28,36H,9-12,16H2,1-5H3,(H,35,41)(H,37,40)/t21?,23?,28-/m0/s1
• InChIKey: OBFGDNZLJXFMSC-QZDZRYIRSA-N
• XLogP: 5.10
• TPSA: 144.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.71
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate?

The IUPAC name of tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate (CID 175191207) is tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate is CC(=O)N(C)c1cccc(C[C@H](NC(=O)C2CCC(C#N)CC2)C(=O)Nc2ccc3[nH]c(C(=O)OC(C)(C)C)cc3c2)c1.

What is the InChIKey of tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate?

The InChIKey is OBFGDNZLJXFMSC-QZDZRYIRSA-N. The full InChI is InChI=1S/C33H39N5O5/c1-20(39)38(5)26-8-6-7-22(15-26)16-28(37-30(40)23-11-9-21(19-34)10-12-23)31(41)35-25-13-14-27-24(17-25)18-29(36-27)32(42)43-33(2,3)4/h6-8,13-15,17-18,21,23,28,36H,9-12,16H2,1-5H3,(H,35,41)(H,37,40)/t21?,23?,28-/m0/s1.

What are the key properties of tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate?

tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate has a molecular weight of 585.71 g/mol, XLogP of 5.10, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[[(2S)-3-[3-[acetyl(methyl)amino]phenyl]-2-[(4-cyanocyclohexanecarbonyl)amino]propanoyl]amino]-1H-indole-2-carboxylate is sourced from PubChem (CID 175191207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).