tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate

C44H59F2N7O11 — CID 156758298

About tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate

tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate (PubChem CID 156758298) has the molecular formula C44H59F2N7O11 and a molecular weight of 899.99 g/mol. Its IUPAC name is tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate
• PubChem CID: 156758298
• Molecular Formula: C44H59F2N7O11
• Molecular Weight: 899.99 g/mol
• Exact Mass: 899.42
• IUPAC Name: tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate
• SMILES: C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3ccc([N+](=O)[O-])cc3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1
• InChI: InChI=1S/C44H59F2N7O11/c1-28(27-48-43(58)64-44(2,3)4)39(54)49-37(29-9-7-6-8-10-29)41(56)51-16-18-52(19-17-51)42(57)38-36(32-25-33(45)34(46)26-35(32)50(38)5)40(55)47-15-20-61-21-22-62-23-24-63-31-13-11-30(12-14-31)53(59)60/h11-14,25-26,28-29,37H,6-10,15-24,27H2,1-5H3,(H,47,55)(H,48,58)(H,49,54)/t28-,37-/m0/s1
• InChIKey: VBTBDQSSTGJRQO-AIJWEMPKSA-N
• XLogP: 4.72
• TPSA: 212.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	899.99
LogP ≤ 5	4.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate?

The IUPAC name of tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate (CID 156758298) is tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate.

What is the SMILES notation for tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate?

The canonical SMILES for tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate is C[C@@H](CNC(=O)OC(C)(C)C)C(=O)N[C@H](C(=O)N1CCN(C(=O)c2c(C(=O)NCCOCCOCCOc3ccc([N+](=O)[O-])cc3)c3cc(F)c(F)cc3n2C)CC1)C1CCCCC1.

What is the InChIKey of tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate?

The InChIKey is VBTBDQSSTGJRQO-AIJWEMPKSA-N. The full InChI is InChI=1S/C44H59F2N7O11/c1-28(27-48-43(58)64-44(2,3)4)39(54)49-37(29-9-7-6-8-10-29)41(56)51-16-18-52(19-17-51)42(57)38-36(32-25-33(45)34(46)26-35(32)50(38)5)40(55)47-15-20-61-21-22-62-23-24-63-31-13-11-30(12-14-31)53(59)60/h11-14,25-26,28-29,37H,6-10,15-24,27H2,1-5H3,(H,47,55)(H,48,58)(H,49,54)/t28-,37-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate?

tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate has a molecular weight of 899.99 g/mol, XLogP of 4.72, 19 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-3-[[(1S)-1-cyclohexyl-2-[4-[5,6-difluoro-1-methyl-3-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethylcarbamoyl]indole-2-carbonyl]piperazin-1-yl]-2-oxoethyl]amino]-2-methyl-3-oxopropyl]carbamate is sourced from PubChem (CID 156758298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).