4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide

C67H81Cl2FN12O4 — CID 167706131

IUPAC4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1/C(=N\[C@@](C)(c1ccc(Cl)cc1)[C@@H](C)c1ccc(Cl)cc1)NC(=O)N1CCN(CCCCCCCCC(=O)CCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CC1
InChIInChI=1S/C67H81Cl2FN12O4/c1-8-86-59-39-47(66(3,4)5)24-30-53(59)62(76-67(6,46-22-27-49(69)28-23-46)44(2)45-20-25-48(68)26-21-45)75-65(85)80-37-35-79(36-38-80)32-14-12-10-9-11-13-17-51(83)18-15-34-82-58-43-78(7)64(84)52-31-29-50(70)40-54(52)57-19-16-33-81(57)63-61(72)73-42-56(74-63)60(58)55(41-71)77-82/h20-31,39-40,42,44,57H,8-19,32-38,43H2,1-7H3,(H2,72,73)(H,75,76,85)/t44-,57+,67+/m0/s1
InChIKeyKPSAEKSGGKBLAU-ZLDKVHHGSA-N
MW1208.37 g/mol
LogP13.44
Rot. Bonds20

About 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide

4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide (PubChem CID 167706131) has the molecular formula C67H81Cl2FN12O4 and a molecular weight of 1208.37 g/mol. Its IUPAC name is 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide
PubChem CID167706131
Molecular FormulaC67H81Cl2FN12O4
Molecular Weight1208.37 g/mol
Exact Mass1206.59
IUPAC Name4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide
SMILESCCOc1cc(C(C)(C)C)ccc1/C(=N\[C@@](C)(c1ccc(Cl)cc1)[C@@H](C)c1ccc(Cl)cc1)NC(=O)N1CCN(CCCCCCCCC(=O)CCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CC1
InChIInChI=1S/C67H81Cl2FN12O4/c1-8-86-59-39-47(66(3,4)5)24-30-53(59)62(76-67(6,46-22-27-49(69)28-23-46)44(2)45-20-25-48(68)26-21-45)75-65(85)80-37-35-79(36-38-80)32-14-12-10-9-11-13-17-51(83)18-15-34-82-58-43-78(7)64(84)52-31-29-50(70)40-54(52)57-19-16-33-81(57)63-61(72)73-42-56(74-63)60(58)55(41-71)77-82/h20-31,39-40,42,44,57H,8-19,32-38,43H2,1-7H3,(H2,72,73)(H,75,76,85)/t44-,57+,67+/m0/s1
InChIKeyKPSAEKSGGKBLAU-ZLDKVHHGSA-N
XLogP13.44
TPSA191.20 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds20
Heavy Atoms86
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001208.37
LogP ≤ 513.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?
The IUPAC name of 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide (CID 167706131) is 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?
The canonical SMILES for 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide is CCOc1cc(C(C)(C)C)ccc1/C(=N\[C@@](C)(c1ccc(Cl)cc1)[C@@H](C)c1ccc(Cl)cc1)NC(=O)N1CCN(CCCCCCCCC(=O)CCCn2nc(C#N)c3c2CN(C)C(=O)c2ccc(F)cc2[C@H]2CCCN2c2nc-3cnc2N)CC1.
What is the InChIKey of 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?
The InChIKey is KPSAEKSGGKBLAU-ZLDKVHHGSA-N. The full InChI is InChI=1S/C67H81Cl2FN12O4/c1-8-86-59-39-47(66(3,4)5)24-30-53(59)62(76-67(6,46-22-27-49(69)28-23-46)44(2)45-20-25-48(68)26-21-45)75-65(85)80-37-35-79(36-38-80)32-14-12-10-9-11-13-17-51(83)18-15-34-82-58-43-78(7)64(84)52-31-29-50(70)40-54(52)57-19-16-33-81(57)63-61(72)73-42-56(74-63)60(58)55(41-71)77-82/h20-31,39-40,42,44,57H,8-19,32-38,43H2,1-7H3,(H2,72,73)(H,75,76,85)/t44-,57+,67+/m0/s1.
What are the key properties of 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide?
4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide has a molecular weight of 1208.37 g/mol, XLogP of 13.44, 20 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[12-[(6R)-24-amino-19-cyano-9-fluoro-14-methyl-13-oxo-2,14,17,18,23,25-hexazapentacyclo[19.3.1.02,6.07,12.016,20]pentacosa-1(25),7(12),8,10,16(20),18,21,23-octaen-17-yl]-9-oxododecyl]-N-[N-[(2R,3S)-2,3-bis(4-chlorophenyl)butan-2-yl]-C-(4-tert-butyl-2-ethoxyphenyl)carbonimidoyl]piperazine-1-carboxamide is sourced from PubChem (CID 167706131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).