ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate

C92H108N8O12 — CID 155623705

IUPACethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1C(=O)Nc1cccc(NC(=O)C2C[C@@H]2C(=O)OCCCC)c1/C1=C2\C=CC(N2)/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=c2/cc/c([nH]2)=C(\c2c(NC(=O)[C@@H]3CC3C(=O)OCC)cccc2NC(=O)[C@@H]2C[C@@H]2C(=O)OCC)C2=N/C(=C(/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc1[nH]3)C=C2
InChIInChI=1S/C92H108N8O12/c1-17-21-37-111-87(107)61-47-57(61)83(103)99-65-27-24-28-66(100-84(104)58-48-62(58)88(108)112-38-22-18-2)78(65)80-73-35-31-69(95-73)75(49-39-51(89(5,6)7)43-52(40-49)90(8,9)10)67-29-33-71(93-67)79(72-34-30-68(94-72)76(70-32-36-74(80)96-70)50-41-53(91(11,12)13)44-54(42-50)92(14,15)16)77-63(97-81(101)55-45-59(55)85(105)109-19-3)25-23-26-64(77)98-82(102)56-46-60(56)86(106)110-20-4/h23-36,39-44,55-62,69,93,95-96H,17-22,37-38,45-48H2,1-16H3,(H,97,101)(H,98,102)(H,99,103)(H,100,104)/b75-67-,76-68-,79-71+,80-73+/t55-,56-,57?,58?,59+,60?,61+,62?,69?/m1/s1
InChIKeyZTKOVHUPPNWLFE-HUGITDEASA-N
MW1517.92 g/mol
LogP14.81
Rot. Bonds24

About ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate

ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate (PubChem CID 155623705) has the molecular formula C92H108N8O12 and a molecular weight of 1517.92 g/mol. Its IUPAC name is ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate
PubChem CID155623705
Molecular FormulaC92H108N8O12
Molecular Weight1517.92 g/mol
Exact Mass1516.81
IUPAC Nameethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate
SMILESCCCCOC(=O)C1CC1C(=O)Nc1cccc(NC(=O)C2C[C@@H]2C(=O)OCCCC)c1/C1=C2\C=CC(N2)/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=c2/cc/c([nH]2)=C(\c2c(NC(=O)[C@@H]3CC3C(=O)OCC)cccc2NC(=O)[C@@H]2C[C@@H]2C(=O)OCC)C2=N/C(=C(/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc1[nH]3)C=C2
InChIInChI=1S/C92H108N8O12/c1-17-21-37-111-87(107)61-47-57(61)83(103)99-65-27-24-28-66(100-84(104)58-48-62(58)88(108)112-38-22-18-2)78(65)80-73-35-31-69(95-73)75(49-39-51(89(5,6)7)43-52(40-49)90(8,9)10)67-29-33-71(93-67)79(72-34-30-68(94-72)76(70-32-36-74(80)96-70)50-41-53(91(11,12)13)44-54(42-50)92(14,15)16)77-63(97-81(101)55-45-59(55)85(105)109-19-3)25-23-26-64(77)98-82(102)56-46-60(56)86(106)110-20-4/h23-36,39-44,55-62,69,93,95-96H,17-22,37-38,45-48H2,1-16H3,(H,97,101)(H,98,102)(H,99,103)(H,100,104)/b75-67-,76-68-,79-71+,80-73+/t55-,56-,57?,58?,59+,60?,61+,62?,69?/m1/s1
InChIKeyZTKOVHUPPNWLFE-HUGITDEASA-N
XLogP14.81
TPSA277.57 Ų
H-Bond Donors7
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms112
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001517.92
LogP ≤ 514.81
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The IUPAC name of ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate (CID 155623705) is ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate.
What is the SMILES notation for ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The canonical SMILES for ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate is CCCCOC(=O)C1CC1C(=O)Nc1cccc(NC(=O)C2C[C@@H]2C(=O)OCCCC)c1/C1=C2\C=CC(N2)/C(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)=c2/cc/c([nH]2)=C(\c2c(NC(=O)[C@@H]3CC3C(=O)OCC)cccc2NC(=O)[C@@H]2C[C@@H]2C(=O)OCC)C2=N/C(=C(/c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3ccc1[nH]3)C=C2.
What is the InChIKey of ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate?
The InChIKey is ZTKOVHUPPNWLFE-HUGITDEASA-N. The full InChI is InChI=1S/C92H108N8O12/c1-17-21-37-111-87(107)61-47-57(61)83(103)99-65-27-24-28-66(100-84(104)58-48-62(58)88(108)112-38-22-18-2)78(65)80-73-35-31-69(95-73)75(49-39-51(89(5,6)7)43-52(40-49)90(8,9)10)67-29-33-71(93-67)79(72-34-30-68(94-72)76(70-32-36-74(80)96-70)50-41-53(91(11,12)13)44-54(42-50)92(14,15)16)77-63(97-81(101)55-45-59(55)85(105)109-19-3)25-23-26-64(77)98-82(102)56-46-60(56)86(106)110-20-4/h23-36,39-44,55-62,69,93,95-96H,17-22,37-38,45-48H2,1-16H3,(H,97,101)(H,98,102)(H,99,103)(H,100,104)/b75-67-,76-68-,79-71+,80-73+/t55-,56-,57?,58?,59+,60?,61+,62?,69?/m1/s1.
What are the key properties of ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate?
ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate has a molecular weight of 1517.92 g/mol, XLogP of 14.81, 24 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R)-2-[[2-[(1Z,5Z,9Z,14Z)-15-[2-[(2-butoxycarbonylcyclopropanecarbonyl)amino]-6-[[(2S)-2-butoxycarbonylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)-11,22,23,24-tetrahydroporphyrin-5-yl]-3-[[(1R,2S)-2-ethoxycarbonylcyclopropanecarbonyl]amino]phenyl]carbamoyl]cyclopropane-1-carboxylate is sourced from PubChem (CID 155623705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).