tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

C60H72ClF3N10O6 — CID 176576340

About tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (PubChem CID 176576340) has the molecular formula C60H72ClF3N10O6 and a molecular weight of 1121.75 g/mol. Its IUPAC name is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• PubChem CID: 176576340
• Molecular Formula: C60H72ClF3N10O6
• Molecular Weight: 1121.75 g/mol
• Exact Mass: 1120.53
• IUPAC Name: tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCNCCNC(=O)CCCCCCCNC(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C60H72ClF3N10O6/c1-58(2,3)80-57(79)72-59(28-37-73(38-29-59)53-48-24-32-67-52(48)69-39-70-53)56(78)71-50(42-20-22-44(61)23-21-42)25-31-65-33-34-66-51(75)15-7-5-4-6-8-30-68-54(76)43-18-16-40(17-19-43)41-26-35-74(36-27-41)55(77)47-13-9-12-46-45(47)11-10-14-49(46)60(62,63)64/h9-14,16-24,32,39,41,50,65H,4-8,15,25-31,33-38H2,1-3H3,(H,66,75)(H,68,76)(H,71,78)(H,72,79)(H,67,69,70)/t50-/m0/s1
• InChIKey: UYTKHBKKIJZDGU-DPDRHGIRSA-N
• XLogP: 10.39
• TPSA: 202.78 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.75
LogP ≤ 5	10.39
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	10

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-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate (CID 176576340) is tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCNCCNC(=O)CCCCCCCNC(=O)c2ccc(C3CCN(C(=O)c4cccc5c(C(F)(F)F)cccc45)CC3)cc2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

The InChIKey is UYTKHBKKIJZDGU-DPDRHGIRSA-N. The full InChI is InChI=1S/C60H72ClF3N10O6/c1-58(2,3)80-57(79)72-59(28-37-73(38-29-59)53-48-24-32-67-52(48)69-39-70-53)56(78)71-50(42-20-22-44(61)23-21-42)25-31-65-33-34-66-51(75)15-7-5-4-6-8-30-68-54(76)43-18-16-40(17-19-43)41-26-35-74(36-27-41)55(77)47-13-9-12-46-45(47)11-10-14-49(46)60(62,63)64/h9-14,16-24,32,39,41,50,65H,4-8,15,25-31,33-38H2,1-3H3,(H,66,75)(H,68,76)(H,71,78)(H,72,79)(H,67,69,70)/t50-/m0/s1.

What are the key properties of tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate?

tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate has a molecular weight of 1121.75 g/mol, XLogP of 10.39, 22 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[[(1S)-1-(4-chlorophenyl)-3-[2-[8-[[4-[1-[5-(trifluoromethyl)naphthalene-1-carbonyl]piperidin-4-yl]benzoyl]amino]octanoylamino]ethylamino]propyl]carbamoyl]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidin-4-yl]carbamate is sourced from PubChem (CID 176576340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).