tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C52H67FN12O7 — CID 10819793

IUPACtert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCN(C(=O)CN2CCCN(CC#N)Cc3cccc(n3)CN(Cc3cccc(F)c3)Cc3cccc(n3)CN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C52H67FN12O7/c1-51(2,3)71-49(67)57-48(58-50(68)72-52(4,5)6)64-28-26-63(27-29-64)47(66)38-60-22-11-21-59(23-20-54)34-42-15-9-17-44(55-42)36-62(33-39-12-7-14-41(53)30-39)37-45-18-10-16-43(56-45)35-61(25-24-60)32-40-13-8-19-46(31-40)65(69)70/h7-10,12-19,30-31H,11,21-29,32-38H2,1-6H3,(H,57,58,67,68)
InChIKeyYOPJTPFTCGMDDD-UHFFFAOYSA-N
MW991.18 g/mol
LogP6.72
Rot. Bonds8

About tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 10819793) has the molecular formula C52H67FN12O7 and a molecular weight of 991.18 g/mol. Its IUPAC name is tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID10819793
Molecular FormulaC52H67FN12O7
Molecular Weight991.18 g/mol
Exact Mass990.52
IUPAC Nametert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCN(C(=O)CN2CCCN(CC#N)Cc3cccc(n3)CN(Cc3cccc(F)c3)Cc3cccc(n3)CN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1
InChIInChI=1S/C52H67FN12O7/c1-51(2,3)71-49(67)57-48(58-50(68)72-52(4,5)6)64-28-26-63(27-29-64)47(66)38-60-22-11-21-59(23-20-54)34-42-15-9-17-44(55-42)36-62(33-39-12-7-14-41(53)30-39)37-45-18-10-16-43(56-45)35-61(25-24-60)32-40-13-8-19-46(31-40)65(69)70/h7-10,12-19,30-31H,11,21-29,32-38H2,1-6H3,(H,57,58,67,68)
InChIKeyYOPJTPFTCGMDDD-UHFFFAOYSA-N
XLogP6.72
TPSA206.21 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds8
Heavy Atoms72
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500991.18
LogP ≤ 56.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 10819793) is tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)/N=C(\NC(=O)OC(C)(C)C)N1CCN(C(=O)CN2CCCN(CC#N)Cc3cccc(n3)CN(Cc3cccc(F)c3)Cc3cccc(n3)CN(Cc3cccc([N+](=O)[O-])c3)CC2)CC1.
What is the InChIKey of tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is YOPJTPFTCGMDDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H67FN12O7/c1-51(2,3)71-49(67)57-48(58-50(68)72-52(4,5)6)64-28-26-63(27-29-64)47(66)38-60-22-11-21-59(23-20-54)34-42-15-9-17-44(55-42)36-62(33-39-12-7-14-41(53)30-39)37-45-18-10-16-43(56-45)35-61(25-24-60)32-40-13-8-19-46(31-40)65(69)70/h7-10,12-19,30-31H,11,21-29,32-38H2,1-6H3,(H,57,58,67,68).
What are the key properties of tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 991.18 g/mol, XLogP of 6.72, 8 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[[4-[2-[18-(cyanomethyl)-3-[(3-fluorophenyl)methyl]-11-[(3-nitrophenyl)methyl]-3,11,14,18,24,25-hexazatricyclo[18.3.1.15,9]pentacosa-1(23),5,7,9(25),20(24),21-hexaen-14-yl]acetyl]piperazin-1-yl]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 10819793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).