Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C₃₉H₆₀N₆O₁₀ — CID 155595807

About Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 155595807) has the molecular formula C₃₉H₆₀N₆O₁₀ and a molecular weight of 772.94 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 155595807
• Molecular Formula: C₃₉H₆₀N₆O₁₀
• Molecular Weight: 772.94 g/mol
• Exact Mass: 772.44
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: COc1ccc2c(C(=O)NCCOCCOCCO)c(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)CC3)n(C)c2c1
• InChI: InChI=1S/C39H60N6O10/c1-26(42(5)38(51)55-39(2,3)4)34(47)41-32(27-11-9-8-10-12-27)36(49)44-16-18-45(19-17-44)37(50)33-31(29-14-13-28(52-7)25-30(29)43(33)6)35(48)40-15-21-53-23-24-54-22-20-46/h13-14,25-27,32,46H,8-12,15-24H2,1-7H3,(H,40,48)(H,41,47)/t26-,32-/m0/s1
• InChIKey: RACZYWQYBTWSNE-IEWVHIKDSA-N
• XLogP: 2.55
• TPSA: 181.21 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.94
LogP ≤ 5	2.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 155595807) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

What is the SMILES notation for Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is COc1ccc2c(C(=O)NCCOCCOCCO)c(C(=O)N3CCN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C4CCCCC4)CC3)n(C)c2c1.

What is the InChIKey of Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is RACZYWQYBTWSNE-IEWVHIKDSA-N. The full InChI is InChI=1S/C39H60N6O10/c1-26(42(5)38(51)55-39(2,3)4)34(47)41-32(27-11-9-8-10-12-27)36(49)44-16-18-45(19-17-44)37(50)33-31(29-14-13-28(52-7)25-30(29)43(33)6)35(48)40-15-21-53-23-24-54-22-20-46/h13-14,25-27,32,46H,8-12,15-24H2,1-7H3,(H,40,48)(H,41,47)/t26-,32-/m0/s1.

What are the key properties of Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 772.94 g/mol, XLogP of 2.55, 16 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for Tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[4-[3-[2-[2-(2-hydroxyethoxy)ethoxy]ethylcarbamoyl]-6-methoxy-1-methylindole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 155595807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 155595807 — identifiers, structure, computed properties (public domain)

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