5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid

C38H38N4O8 — CID 123550492

IUPAC5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=C1NC(=C2)C2(C)C1=CC=C(C(=O)O)C2C(=O)O
InChIInChI=1S/C38H38N4O8/c1-6-20-17(2)25-13-26-18(3)21(8-11-33(43)44)28(39-26)15-29-22(9-12-34(45)46)19(4)27(40-29)14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-30(20)41-25/h6-7,10,13-16,35,39-42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPYYNNAUYHAAJHB-UHFFFAOYSA-N
MW678.74 g/mol
LogP3.89
Rot. Bonds9

About 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid

5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid (PubChem CID 123550492) has the molecular formula C38H38N4O8 and a molecular weight of 678.74 g/mol. Its IUPAC name is 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid.

Molecular Properties

Compound Name5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
PubChem CID123550492
Molecular FormulaC38H38N4O8
Molecular Weight678.74 g/mol
Exact Mass678.27
IUPAC Name5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid
SMILESC=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=C1NC(=C2)C2(C)C1=CC=C(C(=O)O)C2C(=O)O
InChIInChI=1S/C38H38N4O8/c1-6-20-17(2)25-13-26-18(3)21(8-11-33(43)44)28(39-26)15-29-22(9-12-34(45)46)19(4)27(40-29)14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-30(20)41-25/h6-7,10,13-16,35,39-42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50)
InChIKeyPYYNNAUYHAAJHB-UHFFFAOYSA-N
XLogP3.89
TPSA208.60 Ų
H-Bond Donors8
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 53.89
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 105

Analyze 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid with MolForge

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Related Compounds

3-[(23S,24R)-5-(2-carboxyethyl)-14-ethenyl-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 90726982
3-[(23S,24S)-14-ethenyl-22,23-bis(methoxycarbonyl)-5-(3-methoxy-3-oxopropyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 125136807
3-[14-ethenyl-5-(3-hydroxy-3-methoxypropyl)-22,23-bis(methoxycarbonyl)-4,10,15,24-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,19,21-undecaen-9-yl]propanoic acid
CID 123848900
methyl 15-ethenyl-4,10,14,19,21-pentamethyl-5,9-dipropyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20-carboxylate
CID 91338028
3-[18-(2-carboxyethyl)-8-ethenyl-13-(hydroxymethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 54433207
3-[(1Z,4Z,10Z,14Z)-18-(2-carboxyethyl)-7,12-bis(ethenyl)-3,8,13,17-tetramethyl-12,13,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 6914019
3-[(6S,9Z,15Z,19Z)-18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17-tetramethyl-5,6,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
CID 5326437
4-[7-ethenyl-3,8,13,17-tetramethyl-18-(3-oxobutyl)-12-propyl-21,22,23,24-tetrahydroporphyrin-2-yl]butan-2-one
CID 91552377
3-[(5Z,9Z,15Z,17S,18R,19Z)-13-ethenyl-8-ethyl-17-hydroxy-3,7,12,17-tetramethyl-5'-oxospiro[21,22,23,24-tetrahydroporphyrin-18,2'-oxolane]-2-yl]propanoic acid
CID 23637343
3-[(7Z,11Z,17Z)-14-(2-carboxyethyl)-4,19-bis(ethenyl)-5,9,15,20-tetramethyl-2-oxa-21,22,23,24-tetrazapentacyclo[16.2.1.13,6.18,11.113,16]tetracosa-3,5,7,9,11,13,15,17,19-nonaen-10-yl]propanoic acid
CID 50909906
methyl 15-ethenyl-5-[3-(2-hydroxyethoxy)-3-oxopropyl]-4,10,14,19,20-pentamethyl-9-(2-propanoyloxyethoxy)-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-21-carboxylate
CID 123796719
3-[18-(2-carboxyethyl)-8,13-bis(ethenyl)-3,7,12,17,22-pentamethyl-23,24-dihydro-21H-porphyrin-2-yl]propanoic acid
CID 54361438

Frequently Asked Questions

What is the IUPAC name of 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid?
The IUPAC name of 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid (CID 123550492) is 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid.
What is the SMILES notation for 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid?
The canonical SMILES for 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid is C=Cc1c2[nH]c(c1C)C=c1[nH]c(c(CCC(=O)O)c1C)=Cc1[nH]c(c(C)c1CCC(=O)O)C=C1NC(=C2)C2(C)C1=CC=C(C(=O)O)C2C(=O)O.
What is the InChIKey of 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid?
The InChIKey is PYYNNAUYHAAJHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N4O8/c1-6-20-17(2)25-13-26-18(3)21(8-11-33(43)44)28(39-26)15-29-22(9-12-34(45)46)19(4)27(40-29)14-31-24-10-7-23(36(47)48)35(37(49)50)38(24,5)32(42-31)16-30(20)41-25/h6-7,10,13-16,35,39-42H,1,8-9,11-12H2,2-5H3,(H,43,44)(H,45,46)(H,47,48)(H,49,50).
What are the key properties of 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid?
5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid has a molecular weight of 678.74 g/mol, XLogP of 3.89, 9 rotatable bonds, 8 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5,9-bis(2-carboxyethyl)-15-ethenyl-4,10,14,19-tetramethyl-25,26,27,28-tetrazahexacyclo[16.6.1.13,6.18,11.113,16.019,24]octacosa-1,3,5,7,9,11,13,15,17,21,23-undecaene-20,21-dicarboxylic acid is sourced from PubChem (CID 123550492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).