3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid

C46H51N7O8 — CID 59071231

IUPAC3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)/C2=C/C3=N/C(=C\C4N=C(/C=c5\[nH]c(c(CCC(=O)O)c5C)=CC1=N2)C(CCC(=O)O)=C4C)C(CCC(=O)NCC(=O)NCCc1ccc(N)cc1)=C3C
InChIInChI=1S/C46H51N7O8/c1-24-30(9-13-42(54)49-23-43(55)48-18-17-28-5-7-29(47)8-6-28)38-19-35-25(2)31(10-14-44(56)57)40(51-35)21-37-27(4)33(12-16-46(60)61)41(53-37)22-36-26(3)32(11-15-45(58)59)39(52-36)20-34(24)50-38/h5-8,19-22,35,53H,9-18,23,47H2,1-4H3,(H,48,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)/b37-21-,38-19-,39-20-,41-22?
InChIKeyUALUJFYIBNHRBN-RQWFZEAGSA-N
MW829.95 g/mol
LogP3.93
Rot. Bonds17

About 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid

3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid (PubChem CID 59071231) has the molecular formula C46H51N7O8 and a molecular weight of 829.95 g/mol. Its IUPAC name is 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid
PubChem CID59071231
Molecular FormulaC46H51N7O8
Molecular Weight829.95 g/mol
Exact Mass829.38
IUPAC Name3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid
SMILESCC1=C(CCC(=O)O)/C2=C/C3=N/C(=C\C4N=C(/C=c5\[nH]c(c(CCC(=O)O)c5C)=CC1=N2)C(CCC(=O)O)=C4C)C(CCC(=O)NCC(=O)NCCc1ccc(N)cc1)=C3C
InChIInChI=1S/C46H51N7O8/c1-24-30(9-13-42(54)49-23-43(55)48-18-17-28-5-7-29(47)8-6-28)38-19-35-25(2)31(10-14-44(56)57)40(51-35)21-37-27(4)33(12-16-46(60)61)41(53-37)22-36-26(3)32(11-15-45(58)59)39(52-36)20-34(24)50-38/h5-8,19-22,35,53H,9-18,23,47H2,1-4H3,(H,48,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)/b37-21-,38-19-,39-20-,41-22?
InChIKeyUALUJFYIBNHRBN-RQWFZEAGSA-N
XLogP3.93
TPSA248.99 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500829.95
LogP ≤ 53.93
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide
CID 119549004
3-[2-(4-aminophenyl)ethylamino]-3-oxopropanoic acid
CID 110480212
N-[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]butanamide;hydrochloride
CID 119549003
ethyl 3-[7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;palladium(2+)
CID 21129141
6-[2-(4-aminophenyl)ethylamino]-6-oxohexanoic acid
CID 110483471
3-[3-(4-aminophenyl)propanoylamino]propanoic acid
CID 113290550
N-[2-(4-aminophenyl)ethyl]-3-(5-chloro-3-methyl-1,2-oxazol-4-yl)propanamide;hydrochloride
CID 119547677
3-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-9,21,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 98042569
N-[2-(4-aminophenyl)ethyl]-3-phenylpropanamide
CID 39367183
methane;3-methylbutyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-3,8,13,18-tetramethyl-12,17-bis[3-(3-methylbutoxy)-3-oxopropyl]porphyrin-21,23-diid-2-yl]propanoate;bis(palladium(2+));3-[7,12,17-tris(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoic acid
CID 158369611
ethyl 3-[7-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,17-bis(3-ethoxy-3-oxopropyl)-3,8,13,18-tetramethylporphyrin-21,23-diid-2-yl]propanoate;ethyl 3-[8-[3-[2-(4-aminophenyl)ethylamino]-3-oxopropyl]-12,18-bis(3-ethoxy-3-oxopropyl)-3,7,13,17-tetramethylporphyrin-21,23-diid-2-yl]propanoate;methane;bis(palladium(2+))
CID 158836844
N-[2-(4-aminophenyl)ethyl]decanamide
CID 22980985

Frequently Asked Questions

What is the IUPAC name of 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid (CID 59071231) is 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid is CC1=C(CCC(=O)O)/C2=C/C3=N/C(=C\C4N=C(/C=c5\[nH]c(c(CCC(=O)O)c5C)=CC1=N2)C(CCC(=O)O)=C4C)C(CCC(=O)NCC(=O)NCCc1ccc(N)cc1)=C3C.
What is the InChIKey of 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid?
The InChIKey is UALUJFYIBNHRBN-RQWFZEAGSA-N. The full InChI is InChI=1S/C46H51N7O8/c1-24-30(9-13-42(54)49-23-43(55)48-18-17-28-5-7-29(47)8-6-28)38-19-35-25(2)31(10-14-44(56)57)40(51-35)21-37-27(4)33(12-16-46(60)61)41(53-37)22-36-26(3)32(11-15-45(58)59)39(52-36)20-34(24)50-38/h5-8,19-22,35,53H,9-18,23,47H2,1-4H3,(H,48,55)(H,49,54)(H,56,57)(H,58,59)(H,60,61)/b37-21-,38-19-,39-20-,41-22?.
What are the key properties of 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid?
3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid has a molecular weight of 829.95 g/mol, XLogP of 3.93, 17 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5Z,10Z,19Z)-7-[3-[[2-[2-(4-aminophenyl)ethylamino]-2-oxoethyl]amino]-3-oxopropyl]-12,17-bis(2-carboxyethyl)-3,8,13,18-tetramethyl-4,24-dihydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 59071231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).