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

C34H40N4O4S2 — CID 164513419

IUPAC3-[(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
SMILESCc1c2[nH]c(c1CCC(=O)O)/C=c1\[nH]/c(c(C)c1CCC(=O)O)=C\c1[nH]c(c(C)c1[C@@H](C)S)/C=C1\N/C(=C\2)C(C)[C@]12S[C@@H]2C
InChIInChI=1S/C34H40N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)24(36-28)12-29-33(19(5)43)17(3)25(37-29)14-30-34(20(6)44-34)18(4)26(38-30)11-23(15)35-27/h11-14,18-20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b24-12-,26-11-,28-13-,30-14-/t18?,19-,20-,34-/m1/s1
InChIKeyVGZNYZMEAOTOII-MQGUGDORSA-N
MW632.85 g/mol
LogP5.09
Rot. Bonds7

About 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

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 (PubChem CID 164513419) has the molecular formula C34H40N4O4S2 and a molecular weight of 632.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-[(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
PubChem CID164513419
Molecular FormulaC34H40N4O4S2
Molecular Weight632.85 g/mol
Exact Mass632.25
IUPAC Name3-[(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
SMILESCc1c2[nH]c(c1CCC(=O)O)/C=c1\[nH]/c(c(C)c1CCC(=O)O)=C\c1[nH]c(c(C)c1[C@@H](C)S)/C=C1\N/C(=C\2)C(C)[C@]12S[C@@H]2C
InChIInChI=1S/C34H40N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)24(36-28)12-29-33(19(5)43)17(3)25(37-29)14-30-34(20(6)44-34)18(4)26(38-30)11-23(15)35-27/h11-14,18-20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b24-12-,26-11-,28-13-,30-14-/t18?,19-,20-,34-/m1/s1
InChIKeyVGZNYZMEAOTOII-MQGUGDORSA-N
XLogP5.09
TPSA134.00 Ų
H-Bond Donors7
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.85
LogP ≤ 55.09
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,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 with MolForge

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Related Compounds

3-[18-(2-carboxyethyl)-8-(1-hydroxyethyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 56990113
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
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,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,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
18-(2-carboxyethyl)-7,12-diethyl-3,8,13,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-carboxylic acid
CID 54426326
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
methyl 3-[13-[(1R)-1-hydroxyethyl]-8-[(1S)-1-hydroxyethyl]-18-(3-methoxy-3-oxopropyl)-3,7,12,17-tetramethyl-21,22,23,24-tetrahydroporphyrin-2-yl]propanoate
CID 124525670
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-[18-(2-carboxyethyl)-7,12-bis(1-hydroxyethyl)-3,8,13,17-tetramethyl-9,21,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 98042569
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-[(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1c2[nH]c(c1CCC(=O)O)/C=c1\[nH]/c(c(C)c1CCC(=O)O)=C\c1[nH]c(c(C)c1[C@@H](C)S)/C=C1\N/C(=C\2)C(C)[C@]12S[C@@H]2C.
What is the InChIKey of 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?
The InChIKey is VGZNYZMEAOTOII-MQGUGDORSA-N. The full InChI is InChI=1S/C34H40N4O4S2/c1-15-21(7-9-31(39)40)27-13-28-22(8-10-32(41)42)16(2)24(36-28)12-29-33(19(5)43)17(3)25(37-29)14-30-34(20(6)44-34)18(4)26(38-30)11-23(15)35-27/h11-14,18-20,35-38,43H,7-10H2,1-6H3,(H,39,40)(H,41,42)/b24-12-,26-11-,28-13-,30-14-/t18?,19-,20-,34-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 632.85 g/mol, XLogP of 5.09, 7 rotatable bonds, 7 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164513419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).