3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid

C34H38N4O4S2 — CID 164890054

IUPAC3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid
SMILESCC1=C2/C=c3/[nH]c(c(C)/c3=C(/C)S)/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)/C=C(\N2)[C@@]12SC2C
InChIInChI=1S/C34H38N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27/h11-14,20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,27-13-,29-12+,30-14-,33-19+/t20?,34-/m1/s1
InChIKeyPEZGKIZBVWEZDT-VOHACLSNSA-N
MW630.84 g/mol
LogP3.23
Rot. Bonds6

About 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid

3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid (PubChem CID 164890054) has the molecular formula C34H38N4O4S2 and a molecular weight of 630.84 g/mol. Its IUPAC name is 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid
PubChem CID164890054
Molecular FormulaC34H38N4O4S2
Molecular Weight630.84 g/mol
Exact Mass630.23
IUPAC Name3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid
SMILESCC1=C2/C=c3/[nH]c(c(C)/c3=C(/C)S)/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)/C=C(\N2)[C@@]12SC2C
InChIInChI=1S/C34H38N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27/h11-14,20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,27-13-,29-12+,30-14-,33-19+/t20?,34-/m1/s1
InChIKeyPEZGKIZBVWEZDT-VOHACLSNSA-N
XLogP3.23
TPSA134.00 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.84
LogP ≤ 53.23
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid with MolForge

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Related Compounds

3-[(1Z,3'S,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-thiirane]-2-yl]propanoic acid
CID 164890242
3-[(1Z,3'R,4Z,10Z,12S,14Z)-18-(2-carboxyethyl)-3,3',8,13,17-pentamethyl-7-[(1R)-1-sulfanylethyl]spiro[21,22,23,24-tetrahydro-13H-porphyrin-12,2'-thiirane]-2-yl]propanoic acid
CID 164513419
3-[(1R,5Z,9Z,15Z,19R)-12-(2-carboxyethyl)-1,2,3,7,13,17,18,19-octamethyl-21,22,23,24-tetrahydro-2H-corrin-8-yl]propanoic acid
CID 86280437
3-[(1Z,4Z,8E,9Z,14Z)-18-(2-carboxyethyl)-13-ethenyl-8-(hydroxymethylidene)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydro-13H-porphyrin-2-yl]propanoic acid
CID 5288547
3-[(1Z,3'R,4Z,7S,10Z,14Z)-18-(2-carboxyethyl)-12-ethyl-3,3',8,13,17-pentamethylspiro[21,22,23,24-tetrahydro-6H-porphyrin-7,2'-oxirane]-2-yl]propanoic acid
CID 138105819
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
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
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
3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
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-[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 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid?
The IUPAC name of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid (CID 164890054) is 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid.
What is the SMILES notation for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid?
The canonical SMILES for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid is CC1=C2/C=c3/[nH]c(c(C)/c3=C(/C)S)/C=c3\[nH]/c(c(CCC(=O)O)c3C)=C\c3[nH]c(c(C)c3CCC(=O)O)/C=C(\N2)[C@@]12SC2C.
What is the InChIKey of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid?
The InChIKey is PEZGKIZBVWEZDT-VOHACLSNSA-N. The full InChI is InChI=1S/C34H38N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)25(36-28)14-30-34(20(6)44-34)18(4)26(38-30)12-29-33(19(5)43)17(3)24(37-29)11-23(15)35-27/h11-14,20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b23-11-,27-13-,29-12+,30-14-,33-19+/t20?,34-/m1/s1.
What are the key properties of 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid?
3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid has a molecular weight of 630.84 g/mol, XLogP of 3.23, 6 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1Z,4Z,8E,9Z,13S,14Z)-18-(2-carboxyethyl)-3,3',7,12,17-pentamethyl-8-(1-sulfanylethylidene)spiro[21,22,23,24-tetrahydroporphyrin-13,2'-thiirane]-2-yl]propanoic acid is sourced from PubChem (CID 164890054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).