3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C35H38N4O6 — CID 12016154

IUPAC3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C35H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(40)41)32(38-25)31(35(43)45-8)33-30(34(42)44-7)19(6)26(39-33)15-28-21(10-2)17(4)24(37-28)14-27(20)36-23/h9,13-15,18,22,36-37H,1,10-12H2,2-8H3,(H,40,41)/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+,33-31+/t18-,22-/m0/s1
InChIKeyJTMXYSNWBGZPSZ-MMEOGCCCSA-N
MW610.71 g/mol
LogP6.78
Rot. Bonds7

About 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 12016154) has the molecular formula C35H38N4O6 and a molecular weight of 610.71 g/mol. Its IUPAC name is 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(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-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID12016154
Molecular FormulaC35H38N4O6
Molecular Weight610.71 g/mol
Exact Mass610.28
IUPAC Name3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESC=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)OC)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C35H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(40)41)32(38-25)31(35(43)45-8)33-30(34(42)44-7)19(6)26(39-33)15-28-21(10-2)17(4)24(37-28)14-27(20)36-23/h9,13-15,18,22,36-37H,1,10-12H2,2-8H3,(H,40,41)/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+,33-31+/t18-,22-/m0/s1
InChIKeyJTMXYSNWBGZPSZ-MMEOGCCCSA-N
XLogP6.78
TPSA147.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.71
LogP ≤ 56.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(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-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 12016154) is 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(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-18,20-bis(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-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is C=Cc1c(C)c2cc3nc(c(C(=O)OC)c4nc(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-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is JTMXYSNWBGZPSZ-MMEOGCCCSA-N. The full InChI is InChI=1S/C35H38N4O6/c1-9-20-16(3)23-13-25-18(5)22(11-12-29(40)41)32(38-25)31(35(43)45-8)33-30(34(42)44-7)19(6)26(39-33)15-28-21(10-2)17(4)24(37-28)14-27(20)36-23/h9,13-15,18,22,36-37H,1,10-12H2,2-8H3,(H,40,41)/b23-13-,24-14-,25-13-,26-15-,27-14-,28-15-,32-31+,33-31+/t18-,22-/m0/s1.
What are the key properties of 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 610.71 g/mol, XLogP of 6.78, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8-ethenyl-13-ethyl-18,20-bis(methoxycarbonyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 12016154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).