[(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate

C32H46N4O7 — CID 164994152

About [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate

[(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate (PubChem CID 164994152) has the molecular formula C32H46N4O7 and a molecular weight of 598.74 g/mol. Its IUPAC name is [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate
• PubChem CID: 164994152
• Molecular Formula: C32H46N4O7
• Molecular Weight: 598.74 g/mol
• Exact Mass: 598.34
• IUPAC Name: [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate
• SMILES: CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C(C)(C)C)cc12
• InChI: InChI=1S/C32H46N4O7/c1-8-42-26-13-9-12-21-20(26)16-23(34-21)28(39)36-24(17-31(2,3)4)29(40)35-22(15-19-11-10-14-33-27(19)38)25(37)18-43-30(41)32(5,6)7/h9,12-13,16,19,22,24,34H,8,10-11,14-15,17-18H2,1-7H3,(H,33,38)(H,35,40)(H,36,39)/t19-,22-,24-/m0/s1
• InChIKey: LQSULBDSWNHENC-APTRMMRNSA-N
• XLogP: 3.66
• TPSA: 155.69 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.74
LogP ≤ 5	3.66
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate?

The IUPAC name of [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate (CID 164994152) is [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate.

What is the SMILES notation for [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate?

The canonical SMILES for [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate is CCOc1cccc2[nH]c(C(=O)N[C@@H](CC(C)(C)C)C(=O)N[C@@H](C[C@@H]3CCCNC3=O)C(=O)COC(=O)C(C)(C)C)cc12.

What is the InChIKey of [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate?

The InChIKey is LQSULBDSWNHENC-APTRMMRNSA-N. The full InChI is InChI=1S/C32H46N4O7/c1-8-42-26-13-9-12-21-20(26)16-23(34-21)28(39)36-24(17-31(2,3)4)29(40)35-22(15-19-11-10-14-33-27(19)38)25(37)18-43-30(41)32(5,6)7/h9,12-13,16,19,22,24,34H,8,10-11,14-15,17-18H2,1-7H3,(H,33,38)(H,35,40)(H,36,39)/t19-,22-,24-/m0/s1.

What are the key properties of [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate?

[(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate has a molecular weight of 598.74 g/mol, XLogP of 3.66, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-3-[[(2S)-2-[(4-ethoxy-1H-indole-2-carbonyl)amino]-4,4-dimethylpentanoyl]amino]-2-oxo-4-[(3S)-2-oxopiperidin-3-yl]butyl] 2,2-dimethylpropanoate is sourced from PubChem (CID 164994152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).