[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate

C55H63N5O7 — CID 89382711

IUPAC[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4nc5c(cc4c3C)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)CC2)cc1
InChIInChI=1S/C55H63N5O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-50(61)56-43-27-25-41(26-28-43)37-58-31-33-59(34-32-58)54(64)67-49-30-29-47-44(40(49)3)35-42-38-60-48(51(42)57-47)36-46-45(52(60)62)39-66-53(63)55(46,65)5-2/h6-7,9-10,12-13,15-16,18-19,21-22,25-30,35-36,65H,4-5,8,11,14,17,20,23-24,31-34,37-39H2,1-3H3,(H,56,61)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t55-/m0/s1
InChIKeyVAVZJSHLFWXVCF-BUUBGDQUSA-N
MW906.14 g/mol
LogP10.12
Rot. Bonds19

About [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate

[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate (PubChem CID 89382711) has the molecular formula C55H63N5O7 and a molecular weight of 906.14 g/mol. Its IUPAC name is [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Name[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate
PubChem CID89382711
Molecular FormulaC55H63N5O7
Molecular Weight906.14 g/mol
Exact Mass905.47
IUPAC Name[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate
SMILESCC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4nc5c(cc4c3C)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)CC2)cc1
InChIInChI=1S/C55H63N5O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-50(61)56-43-27-25-41(26-28-43)37-58-31-33-59(34-32-58)54(64)67-49-30-29-47-44(40(49)3)35-42-38-60-48(51(42)57-47)36-46-45(52(60)62)39-66-53(63)55(46,65)5-2/h6-7,9-10,12-13,15-16,18-19,21-22,25-30,35-36,65H,4-5,8,11,14,17,20,23-24,31-34,37-39H2,1-3H3,(H,56,61)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t55-/m0/s1
InChIKeyVAVZJSHLFWXVCF-BUUBGDQUSA-N
XLogP10.12
TPSA143.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500906.14
LogP ≤ 510.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The IUPAC name of [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate (CID 89382711) is [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The canonical SMILES for [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate is CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CCC(=O)Nc1ccc(CN2CCN(C(=O)Oc3ccc4nc5c(cc4c3C)Cn3c-5cc4c(c3=O)COC(=O)[C@]4(O)CC)CC2)cc1.
What is the InChIKey of [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate?
The InChIKey is VAVZJSHLFWXVCF-BUUBGDQUSA-N. The full InChI is InChI=1S/C55H63N5O7/c1-4-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-50(61)56-43-27-25-41(26-28-43)37-58-31-33-59(34-32-58)54(64)67-49-30-29-47-44(40(49)3)35-42-38-60-48(51(42)57-47)36-46-45(52(60)62)39-66-53(63)55(46,65)5-2/h6-7,9-10,12-13,15-16,18-19,21-22,25-30,35-36,65H,4-5,8,11,14,17,20,23-24,31-34,37-39H2,1-3H3,(H,56,61)/b7-6-,10-9-,13-12-,16-15-,19-18-,22-21-/t55-/m0/s1.
What are the key properties of [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate?
[(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate has a molecular weight of 906.14 g/mol, XLogP of 10.12, 19 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(19S)-19-ethyl-19-hydroxy-8-methyl-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-7-yl] 4-[[4-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]phenyl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 89382711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).