tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate

C56H69ClF4N10O9 — CID 176761027

About tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate

tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate (PubChem CID 176761027) has the molecular formula C56H69ClF4N10O9 and a molecular weight of 1137.67 g/mol. Its IUPAC name is tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate
• PubChem CID: 176761027
• Molecular Formula: C56H69ClF4N10O9
• Molecular Weight: 1137.67 g/mol
• Exact Mass: 1136.49
• IUPAC Name: tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate
• SMILES: CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCCCCN(Cc3cc([N+](=O)[O-])ccc3OCc3ccc(F)c(C(F)(F)F)c3)C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1
• InChI: InChI=1S/C56H69ClF4N10O9/c1-53(2,3)79-51(74)66-55(21-26-69(27-22-55)49-42-19-23-62-48(42)63-36-64-49)50(73)65-45(38-12-14-40(57)15-13-38)20-25-67-28-30-68(31-29-67)47(72)10-8-7-9-24-70(52(75)80-54(4,5)6)34-39-33-41(71(76)77)16-18-46(39)78-35-37-11-17-44(58)43(32-37)56(59,60)61/h11-19,23,32-33,36,45H,7-10,20-22,24-31,34-35H2,1-6H3,(H,65,73)(H,66,74)(H,62,63,64)/t45-/m0/s1
• InChIKey: UHOZMNQYEKYGEN-GWHBCOKCSA-N
• XLogP: 10.51
• TPSA: 217.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 20
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.67
LogP ≤ 5	10.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

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-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate?

The IUPAC name of tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate (CID 176761027) is tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate.

What is the SMILES notation for tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate?

The canonical SMILES for tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate is CC(C)(C)OC(=O)NC1(C(=O)N[C@@H](CCN2CCN(C(=O)CCCCCN(Cc3cc([N+](=O)[O-])ccc3OCc3ccc(F)c(C(F)(F)F)c3)C(=O)OC(C)(C)C)CC2)c2ccc(Cl)cc2)CCN(c2ncnc3[nH]ccc23)CC1.

What is the InChIKey of tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate?

The InChIKey is UHOZMNQYEKYGEN-GWHBCOKCSA-N. The full InChI is InChI=1S/C56H69ClF4N10O9/c1-53(2,3)79-51(74)66-55(21-26-69(27-22-55)49-42-19-23-62-48(42)63-36-64-49)50(73)65-45(38-12-14-40(57)15-13-38)20-25-67-28-30-68(31-29-67)47(72)10-8-7-9-24-70(52(75)80-54(4,5)6)34-39-33-41(71(76)77)16-18-46(39)78-35-37-11-17-44(58)43(32-37)56(59,60)61/h11-19,23,32-33,36,45H,7-10,20-22,24-31,34-35H2,1-6H3,(H,65,73)(H,66,74)(H,62,63,64)/t45-/m0/s1.

What are the key properties of tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate?

tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate has a molecular weight of 1137.67 g/mol, XLogP of 10.51, 20 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[6-[4-[(3S)-3-(4-chlorophenyl)-3-[[4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(7H-pyrrolo[2,3-d]pyrimidin-4-yl)piperidine-4-carbonyl]amino]propyl]piperazin-1-yl]-6-oxohexyl]-N-[[2-[[4-fluoro-3-(trifluoromethyl)phenyl]methoxy]-5-nitrophenyl]methyl]carbamate is sourced from PubChem (CID 176761027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).