tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

C65H92N8O12 — CID 89006399

About tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (PubChem CID 89006399) has the molecular formula C65H92N8O12 and a molecular weight of 1177.49 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate.

Molecular Properties

• Compound Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• PubChem CID: 89006399
• Molecular Formula: C65H92N8O12
• Molecular Weight: 1177.49 g/mol
• Exact Mass: 1176.68
• IUPAC Name: tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate
• SMILES: C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CCCCC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C65H92N8O12/c1-40(70(9)62(80)84-64(3,4)5)56(74)66-52(42-24-13-11-14-25-42)60(78)72-34-21-32-48(72)58(76)68-54-46-30-19-17-28-44(46)38-50(54)82-36-23-37-83-51-39-45-29-18-20-31-47(45)55(51)69-59(77)49-33-22-35-73(49)61(79)53(43-26-15-12-16-27-43)67-57(75)41(2)71(10)63(81)85-65(6,7)8/h17-20,28-31,40-43,48-55H,11-16,21-22,24-27,32-36,38-39H2,1-10H3,(H,66,74)(H,67,75)(H,68,76)(H,69,77)/t40-,41-,48-,49-,50+,51+,52-,53-,54-,55-/m0/s1
• InChIKey: PWBNHTBGHRSSRT-YHCMJBBZSA-N
• XLogP: 7.17
• TPSA: 234.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 17
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1177.49
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The IUPAC name of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate (CID 89006399) is tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-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-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The canonical SMILES for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is C[C@@H](C(=O)N[C@H](C(=O)N1CCC[C@H]1C(=O)N[C@H]1c2ccccc2C[C@H]1OC#CCO[C@@H]1Cc2ccccc2[C@@H]1NC(=O)[C@@H]1CCCN1C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C1CCCCC1)C1CCCCC1)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

The InChIKey is PWBNHTBGHRSSRT-YHCMJBBZSA-N. The full InChI is InChI=1S/C65H92N8O12/c1-40(70(9)62(80)84-64(3,4)5)56(74)66-52(42-24-13-11-14-25-42)60(78)72-34-21-32-48(72)58(76)68-54-46-30-19-17-28-44(46)38-50(54)82-36-23-37-83-51-39-45-29-18-20-31-47(45)55(51)69-59(77)49-33-22-35-73(49)61(79)53(43-26-15-12-16-27-43)67-57(75)41(2)71(10)63(81)85-65(6,7)8/h17-20,28-31,40-43,48-55H,11-16,21-22,24-27,32-36,38-39H2,1-10H3,(H,66,74)(H,67,75)(H,68,76)(H,69,77)/t40-,41-,48-,49-,50+,51+,52-,53-,54-,55-/m0/s1.

What are the key properties of tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate?

tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate has a molecular weight of 1177.49 g/mol, XLogP of 7.17, 17 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2S)-1-[[(1S)-1-cyclohexyl-2-[(2S)-2-[[(1S,2R)-2-[3-[[(1S,2R)-1-[[(2S)-1-[(2S)-2-cyclohexyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]-2,3-dihydro-1H-inden-2-yl]oxy]prop-1-ynoxy]-2,3-dihydro-1H-inden-1-yl]carbamoyl]pyrrolidin-1-yl]-2-oxoethyl]amino]-1-oxopropan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 89006399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).