3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C33H36N4O4 — CID 164616655

IUPAC3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C33H36N4O4/c1-8-20-16(3)23-12-24-18(5)22(10-11-31(38)39)29(36-24)15-30-32(33(40)41-7)19(6)26(37-30)14-28-21(9-2)17(4)25(35-28)13-27(20)34-23/h8,12-15,18,22,34-35H,1,9-11H2,2-7H3,(H,38,39)/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,29-15-,30-15-/t18-,22-/m0/s1
InChIKeyBZFKWNHCVXSIFB-YNXQTFLYSA-N
MW552.68 g/mol
LogP6.99
Rot. Bonds6

About 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 164616655) has the molecular formula C33H36N4O4 and a molecular weight of 552.68 g/mol. Its IUPAC name is 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID164616655
Molecular FormulaC33H36N4O4
Molecular Weight552.68 g/mol
Exact Mass552.27
IUPAC Name3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C33H36N4O4/c1-8-20-16(3)23-12-24-18(5)22(10-11-31(38)39)29(36-24)15-30-32(33(40)41-7)19(6)26(37-30)14-28-21(9-2)17(4)25(35-28)13-27(20)34-23/h8,12-15,18,22,34-35H,1,9-11H2,2-7H3,(H,38,39)/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,29-15-,30-15-/t18-,22-/m0/s1
InChIKeyBZFKWNHCVXSIFB-YNXQTFLYSA-N
XLogP6.99
TPSA120.96 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.68
LogP ≤ 56.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 164616655) is 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is BZFKWNHCVXSIFB-YNXQTFLYSA-N. The full InChI is InChI=1S/C33H36N4O4/c1-8-20-16(3)23-12-24-18(5)22(10-11-31(38)39)29(36-24)15-30-32(33(40)41-7)19(6)26(37-30)14-28-21(9-2)17(4)25(35-28)13-27(20)34-23/h8,12-15,18,22,34-35H,1,9-11H2,2-7H3,(H,38,39)/b23-12-,24-12-,25-13-,26-14-,27-13-,28-14-,29-15-,30-15-/t18-,22-/m0/s1.
What are the key properties of 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 552.68 g/mol, XLogP of 6.99, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 164616655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).