(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

C70H88N8O4 — CID 89250871

IUPAC(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
SMILESCCCCCCCc1c2nc(c(-c3c(NC(=O)[C@H]4CC4(C)C)cccc3NC(=O)[C@@H]3CC3(C)C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c(NC(=O)[C@H]5CC5(C)C)cccc4NC(=O)[C@H]4CC4(C)C)c4ccc1[nH]4)CC3)C=C2
InChIInChI=1S/C70H88N8O4/c1-11-13-15-17-19-23-41-47-29-33-55(71-47)61(59-51(75-63(79)43-37-67(43,3)4)25-21-26-52(59)76-64(80)44-38-68(44,5)6)57-35-31-49(73-57)42(24-20-18-16-14-12-2)50-32-36-58(74-50)62(56-34-30-48(41)72-56)60-53(77-65(81)45-39-69(45,7)8)27-22-28-54(60)78-66(82)46-40-70(46,9)10/h21-22,25-31,33-35,43-46,72-73H,11-20,23-24,32,36-40H2,1-10H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82)/b47-41-,48-41-,49-42-,50-42-,61-55+,61-57+,62-56+,62-58+/t43-,44+,45-,46-/m1/s1
InChIKeyMZMDCQHPHSTUSO-HZAJOCALSA-N
MW1105.53 g/mol
LogP16.57
Rot. Bonds22

About (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

(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 (PubChem CID 89250871) has the molecular formula C70H88N8O4 and a molecular weight of 1105.53 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID89250871
Molecular FormulaC70H88N8O4
Molecular Weight1105.53 g/mol
Exact Mass1104.69
IUPAC Name(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
SMILESCCCCCCCc1c2nc(c(-c3c(NC(=O)[C@H]4CC4(C)C)cccc3NC(=O)[C@@H]3CC3(C)C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c(NC(=O)[C@H]5CC5(C)C)cccc4NC(=O)[C@H]4CC4(C)C)c4ccc1[nH]4)CC3)C=C2
InChIInChI=1S/C70H88N8O4/c1-11-13-15-17-19-23-41-47-29-33-55(71-47)61(59-51(75-63(79)43-37-67(43,3)4)25-21-26-52(59)76-64(80)44-38-68(44,5)6)57-35-31-49(73-57)42(24-20-18-16-14-12-2)50-32-36-58(74-50)62(56-34-30-48(41)72-56)60-53(77-65(81)45-39-69(45,7)8)27-22-28-54(60)78-66(82)46-40-70(46,9)10/h21-22,25-31,33-35,43-46,72-73H,11-20,23-24,32,36-40H2,1-10H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82)/b47-41-,48-41-,49-42-,50-42-,61-55+,61-57+,62-56+,62-58+/t43-,44+,45-,46-/m1/s1
InChIKeyMZMDCQHPHSTUSO-HZAJOCALSA-N
XLogP16.57
TPSA173.76 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001105.53
LogP ≤ 516.57
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

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
3-(15-hexyl-10,20-diphenyl-21,23-dihydroporphyrin-5-yl)phenol
CID 136798654
5,10,15,20-tetra(tridecyl)-21,22-dihydroporphyrin
CID 86045230
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-heptyl-10,15,20-tris(3-methoxyphenyl)-21,23-dihydroporphyrin
CID 136798653
4-(N-[4-(10,15,20-tripentyl-21,23-dihydroporphyrin-5-yl)phenyl]anilino)phenol
CID 136701566
10,20-dipentyl-5,15-bis(2,4,6-trimethylphenyl)-21,22-dihydroporphyrin
CID 10699782
(2S)-5,15-bis(3-hydroxyphenyl)-10,20-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 138494259
4-[(12S,13R)-10-butyl-15-(4-carboxyphenyl)-20-hexyl-12,13-dihydroxy-12,13,22,24-tetrahydroporphyrin-5-yl]benzoic acid;ethane
CID 143961271
5,15-bis(4-ethynylphenyl)-10,20-dipentyl-21,22-dihydroporphyrin
CID 136754225
(2S,3R)-5,20-bis(3-hydroxyphenyl)-10,15-di(tridecyl)-2,3,22,24-tetrahydroporphyrin-2,3-diol
CID 121284948
(1R)-N-[2-[10,20-bis(4-acetylphenyl)-15-[2-[[(1R)-2,2-dimethylcyclopropanecarbonyl]amino]-6-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]porphyrin-22,24-diid-5-yl]-3-[[(1S)-2,2-dimethylcyclopropanecarbonyl]amino]phenyl]-2,2-dimethylcyclopropane-1-carboxamide;cobalt(2+)
CID 59773182

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCCCCCCc1c2nc(c(-c3c(NC(=O)[C@H]4CC4(C)C)cccc3NC(=O)[C@@H]3CC3(C)C)c3ccc([nH]3)c(CCCCCCC)c3nc(c(-c4c(NC(=O)[C@H]5CC5(C)C)cccc4NC(=O)[C@H]4CC4(C)C)c4ccc1[nH]4)CC3)C=C2.
What is the InChIKey of (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?
The InChIKey is MZMDCQHPHSTUSO-HZAJOCALSA-N. The full InChI is InChI=1S/C70H88N8O4/c1-11-13-15-17-19-23-41-47-29-33-55(71-47)61(59-51(75-63(79)43-37-67(43,3)4)25-21-26-52(59)76-64(80)44-38-68(44,5)6)57-35-31-49(73-57)42(24-20-18-16-14-12-2)50-32-36-58(74-50)62(56-34-30-48(41)72-56)60-53(77-65(81)45-39-69(45,7)8)27-22-28-54(60)78-66(82)46-40-70(46,9)10/h21-22,25-31,33-35,43-46,72-73H,11-20,23-24,32,36-40H2,1-10H3,(H,75,79)(H,76,80)(H,77,81)(H,78,82)/b47-41-,48-41-,49-42-,50-42-,61-55+,61-57+,62-56+,62-58+/t43-,44+,45-,46-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 1105.53 g/mol, XLogP of 16.57, 22 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 89250871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).