cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide

C104H106N8O4 — CID 166436558

IUPACcis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4c(NC(=O)[C@H]5C[C@@]5(C)c5ccccc5)cccc4NC(=O)[C@H]4C[C@]4(C)c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5c(NC(=O)[C@H]6C[C@@]6(C)c6ccccc6)cccc5NC(=O)[C@H]5C[C@]5(C)c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C104H106N8O4/c1-97(2,3)67-51-61(52-68(55-67)98(4,5)6)87-79-43-47-83(105-79)91(89-75(109-93(113)71-57-101(71,13)63-31-21-17-22-32-63)39-29-40-76(89)110-94(114)72-58-102(72,14)64-33-23-18-24-34-64)85-49-45-81(107-85)88(62-53-69(99(7,8)9)56-70(54-62)100(10,11)12)82-46-50-86(108-82)92(84-48-44-80(87)106-84)90-77(111-95(115)73-59-103(73,15)65-35-25-19-26-36-65)41-30-42-78(90)112-96(116)74-60-104(74,16)66-37-27-20-28-38-66/h17-56,71-74,105,108H,57-60H2,1-16H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)/b87-79-,87-80-,88-81-,88-82-,91-83+,91-85+,92-84+,92-86+/t71-,72-,73-,74-,101-,102+,103-,104+/m1/s1
InChIKeyMJVOTUUULHBFHF-DXDMWSJSSA-N
MW1532.04 g/mol
LogP24.18
Rot. Bonds16

About cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide

cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide (PubChem CID 166436558) has the molecular formula C104H106N8O4 and a molecular weight of 1532.04 g/mol. Its IUPAC name is cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide.

Molecular Properties

Compound Namecis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
PubChem CID166436558
Molecular FormulaC104H106N8O4
Molecular Weight1532.04 g/mol
Exact Mass1530.83
IUPAC Namecis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
SMILESCC(C)(C)c1cc(-c2c3nc(c(-c4c(NC(=O)[C@H]5C[C@@]5(C)c5ccccc5)cccc4NC(=O)[C@H]4C[C@]4(C)c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5c(NC(=O)[C@H]6C[C@@]6(C)c6ccccc6)cccc5NC(=O)[C@H]5C[C@]5(C)c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1
InChIInChI=1S/C104H106N8O4/c1-97(2,3)67-51-61(52-68(55-67)98(4,5)6)87-79-43-47-83(105-79)91(89-75(109-93(113)71-57-101(71,13)63-31-21-17-22-32-63)39-29-40-76(89)110-94(114)72-58-102(72,14)64-33-23-18-24-34-64)85-49-45-81(107-85)88(62-53-69(99(7,8)9)56-70(54-62)100(10,11)12)82-46-50-86(108-82)92(84-48-44-80(87)106-84)90-77(111-95(115)73-59-103(73,15)65-35-25-19-26-36-65)41-30-42-78(90)112-96(116)74-60-104(74,16)66-37-27-20-28-38-66/h17-56,71-74,105,108H,57-60H2,1-16H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)/b87-79-,87-80-,88-81-,88-82-,91-83+,91-85+,92-84+,92-86+/t71-,72-,73-,74-,101-,102+,103-,104+/m1/s1
InChIKeyMJVOTUUULHBFHF-DXDMWSJSSA-N
XLogP24.18
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms116
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001532.04
LogP ≤ 524.18
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide with MolForge

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Related Compounds

cobalt(2+);trans-(1S,2S)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide
CID 166436557
(1S)-N-[2-[15-[2,6-bis[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;cobalt(2+)
CID 11251907
5,15-bis[10,20-bis(3,5-ditert-butylphenyl)-15-phenyl-21,23-dihydroporphyrin-5-yl]-10,20-bis(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin
CID 101057335
N-[2-[15-[2,6-bis[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;N-[2-[15-[2,6-bis[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-10,20-bis(2,6-dimethoxyphenyl)porphyrin-22,24-diid-5-yl]-3-[(2,2-dimethylcyclopropanecarbonyl)amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;N-[2-[15-[2,6-bis(2-methoxypropanoylamino)phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-(2-methoxypropanoylamino)phenyl]-2-methoxypropanamide;tris(cobalt(2+))
CID 158036265
(1S)-N-[3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-2-[15-[2-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]-6-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-10,20-diheptyl-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl]-2,2-dimethylcyclopropane-1-carboxamide
CID 89250871
5,15-bis(3,5-ditert-butylphenyl)-10,20-bis(4-methylphenyl)-21,23-dihydroporphyrin
CID 136773315
N-[2-[15-[2,6-bis(oxolane-2-carbonylamino)phenyl]-10,20-bis(3,5-ditert-butylphenyl)porphyrin-22,24-diid-5-yl]-3-(oxolane-2-carbonylamino)phenyl]oxolane-2-carboxamide;cobalt(2+)
CID 59403751
3-[[3-oxo-3-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]anilino]propyl]disulfanyl]-N-[4-[10,15,20-tris(3,5-ditert-butylphenyl)-21,23-dihydroporphyrin-5-yl]phenyl]propanamide
CID 101029038
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-[2-(10,15,20-triphenyl-21,23-dihydroporphyrin-5-yl)ethynyl]-21,23-dihydroporphyrin
CID 56652465
methyl (E)-3-[10,20-bis(3,5-ditert-butylphenyl)-15-[(E)-3-methoxy-3-oxoprop-1-enyl]-21,23-dihydroporphyrin-5-yl]prop-2-enoate
CID 135424755
2,2-dimethyl-N-[2-[10,15,20-tris[2-(2,2-dimethylpropanoylamino)phenyl]-2,3,22,24-tetrahydroporphyrin-5-yl]phenyl]propanamide
CID 11228555
5,15-bis(3,5-ditert-butylphenyl)-10-phenyl-20-pyren-1-yl-21,23-dihydroporphyrin
CID 136785348

Frequently Asked Questions

What is the IUPAC name of cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?
The IUPAC name of cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide (CID 166436558) is cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide.
What is the SMILES notation for cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?
The canonical SMILES for cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide is CC(C)(C)c1cc(-c2c3nc(c(-c4c(NC(=O)[C@H]5C[C@@]5(C)c5ccccc5)cccc4NC(=O)[C@H]4C[C@]4(C)c4ccccc4)c4ccc([nH]4)c(-c4cc(C(C)(C)C)cc(C(C)(C)C)c4)c4nc(c(-c5c(NC(=O)[C@H]6C[C@@]6(C)c6ccccc6)cccc5NC(=O)[C@H]5C[C@]5(C)c5ccccc5)c5ccc2[nH]5)C=C4)C=C3)cc(C(C)(C)C)c1.
What is the InChIKey of cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?
The InChIKey is MJVOTUUULHBFHF-DXDMWSJSSA-N. The full InChI is InChI=1S/C104H106N8O4/c1-97(2,3)67-51-61(52-68(55-67)98(4,5)6)87-79-43-47-83(105-79)91(89-75(109-93(113)71-57-101(71,13)63-31-21-17-22-32-63)39-29-40-76(89)110-94(114)72-58-102(72,14)64-33-23-18-24-34-64)85-49-45-81(107-85)88(62-53-69(99(7,8)9)56-70(54-62)100(10,11)12)82-46-50-86(108-82)92(84-48-44-80(87)106-84)90-77(111-95(115)73-59-103(73,15)65-35-25-19-26-36-65)41-30-42-78(90)112-96(116)74-60-104(74,16)66-37-27-20-28-38-66/h17-56,71-74,105,108H,57-60H2,1-16H3,(H,109,113)(H,110,114)(H,111,115)(H,112,116)/b87-79-,87-80-,88-81-,88-82-,91-83+,91-85+,92-84+,92-86+/t71-,72-,73-,74-,101-,102+,103-,104+/m1/s1.
What are the key properties of cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide?
cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide has a molecular weight of 1532.04 g/mol, XLogP of 24.18, 16 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,2R)-N-[2-[10,20-bis(3,5-ditert-butylphenyl)-15-[2-[[(1S,2R)-2-methyl-2-phenylcyclopropanecarbonyl]amino]-6-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-21,23-dihydroporphyrin-5-yl]-3-[[(1S,2S)-2-methyl-2-phenylcyclopropanecarbonyl]amino]phenyl]-2-methyl-2-phenylcyclopropane-1-carboxamide is sourced from PubChem (CID 166436558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).