3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

C46H60N6O12 — CID 101393501

IUPAC3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C4C)c(C)c3C=C
InChIInChI=1S/C46H60N6O12/c1-7-25-21(3)29-13-30-23(5)27(9-11-41(59)47-17-37(55)43(61)45(63)39(57)19-53)35(51-30)16-36-28(10-12-42(60)48-18-38(56)44(62)46(64)40(58)20-54)24(6)32(52-36)15-34-26(8-2)22(4)31(50-34)14-33(25)49-29/h7-8,13-16,37-40,43-46,49-50,53-58,61-64H,1-2,9-12,17-20H2,3-6H3,(H,47,59)(H,48,60)/b29-13-,30-13-,31-14-,32-15-,33-14-,34-15-,35-16-,36-16-/t37-,38-,39+,40+,43+,44+,45+,46+/m0/s1
InChIKeyIHJXOWISTQBWHH-ZJLMTDOXSA-N
MW889.02 g/mol
LogP0.74
Rot. Bonds20

About 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (PubChem CID 101393501) has the molecular formula C46H60N6O12 and a molecular weight of 889.02 g/mol. Its IUPAC name is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.

Molecular Properties

Compound Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
PubChem CID101393501
Molecular FormulaC46H60N6O12
Molecular Weight889.02 g/mol
Exact Mass888.43
IUPAC Name3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide
SMILESC=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C4C)c(C)c3C=C
InChIInChI=1S/C46H60N6O12/c1-7-25-21(3)29-13-30-23(5)27(9-11-41(59)47-17-37(55)43(61)45(63)39(57)19-53)35(51-30)16-36-28(10-12-42(60)48-18-38(56)44(62)46(64)40(58)20-54)24(6)32(52-36)15-34-26(8-2)22(4)31(50-34)14-33(25)49-29/h7-8,13-16,37-40,43-46,49-50,53-58,61-64H,1-2,9-12,17-20H2,3-6H3,(H,47,59)(H,48,60)/b29-13-,30-13-,31-14-,32-15-,33-14-,34-15-,35-16-,36-16-/t37-,38-,39+,40+,43+,44+,45+,46+/m0/s1
InChIKeyIHJXOWISTQBWHH-ZJLMTDOXSA-N
XLogP0.74
TPSA317.86 Ų
H-Bond Donors14
H-Bond Acceptors14
Rotatable Bonds20
Heavy Atoms64
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500889.02
LogP ≤ 50.74
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1014

Analyze 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]-N-tetradecylpropanamide
CID 165111147
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-(3-oxobutyl)-22,23-dihydroporphyrin-2-yl]-N-hexylpropanamide
CID 165000406
3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 143862753
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-(methylamino)-3-oxopropyl]-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 155064672
N-[3-(diethylamino)propyl]-3-[18-[3-[3-(diethylamino)propylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
CID 21291704
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;manganese
CID 67092679
disilver;3-[18-(2-carboxylatoethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 87265351
3-[7,12-bis(ethenyl)-18-[3-[8-[(2-iodoacetyl)amino]octylamino]-3-oxopropyl]-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 177441414
2-[3-[7,12-bis(ethenyl)-3,8,13,17-tetramethyl-18-[3-oxo-3-[2-(trimethylazaniumyl)ethylamino]propyl]-22,23-dihydroporphyrin-2-yl]propanoylamino]ethyl-trimethylazanium diacetate
CID 10395775
N-[2-[2-(diethylamino)ethylamino]ethyl]-3-[18-[3-[2-[2-(diethylamino)ethylamino]ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanamide
CID 155064764
sodium 3-[18-[3-[2-(dimethylamino)ethylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoate
CID 23695011
3-[18-[3-[4-(dimethylamino)butylamino]-3-oxopropyl]-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 154679097

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The IUPAC name of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide (CID 101393501) is 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide.
What is the SMILES notation for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The canonical SMILES for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is C=Cc1c(C)c2cc3[nH]c(cc4nc(cc5nc(cc1[nH]2)C(C)=C5CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C(CCC(=O)NC[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)=C4C)c(C)c3C=C.
What is the InChIKey of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
The InChIKey is IHJXOWISTQBWHH-ZJLMTDOXSA-N. The full InChI is InChI=1S/C46H60N6O12/c1-7-25-21(3)29-13-30-23(5)27(9-11-41(59)47-17-37(55)43(61)45(63)39(57)19-53)35(51-30)16-36-28(10-12-42(60)48-18-38(56)44(62)46(64)40(58)20-54)24(6)32(52-36)15-34-26(8-2)22(4)31(50-34)14-33(25)49-29/h7-8,13-16,37-40,43-46,49-50,53-58,61-64H,1-2,9-12,17-20H2,3-6H3,(H,47,59)(H,48,60)/b29-13-,30-13-,31-14-,32-15-,33-14-,34-15-,35-16-,36-16-/t37-,38-,39+,40+,43+,44+,45+,46+/m0/s1.
What are the key properties of 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide?
3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide has a molecular weight of 889.02 g/mol, XLogP of 0.74, 20 rotatable bonds, 14 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[8,13-bis(ethenyl)-3,7,12,17-tetramethyl-18-[3-oxo-3-[[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]amino]propyl]-22,23-dihydroporphyrin-2-yl]-N-[(2S,3R,4R,5R)-2,3,4,5,6-pentahydroxyhexyl]propanamide is sourced from PubChem (CID 101393501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).