3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C38H46N4O7 — CID 101340710

IUPAC3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)O)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C(C)CC(C)O
InChIInChI=1S/C38H46N4O7/c1-9-23-19(4)26-16-31-34(17(2)12-18(3)43)21(6)28(40-31)14-27-20(5)24(10-11-32(44)45)36(41-27)25(13-33(46)47)37-35(38(48)49-8)22(7)29(42-37)15-30(23)39-26/h14-18,20,24,39-40,43H,9-13H2,1-8H3,(H,44,45)(H,46,47)/b26-16-,27-14-,28-14-,29-15-,30-15-,31-16-,36-25-,37-25-/t17?,18?,20-,24-/m0/s1
InChIKeyYTNRUKODJMPQOU-OPTBOOPTSA-N
MW670.81 g/mol
LogP6.85
Rot. Bonds10

About 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 101340710) has the molecular formula C38H46N4O7 and a molecular weight of 670.81 g/mol. Its IUPAC name is 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
PubChem CID101340710
Molecular FormulaC38H46N4O7
Molecular Weight670.81 g/mol
Exact Mass670.34
IUPAC Name3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)O)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C(C)CC(C)O
InChIInChI=1S/C38H46N4O7/c1-9-23-19(4)26-16-31-34(17(2)12-18(3)43)21(6)28(40-31)14-27-20(5)24(10-11-32(44)45)36(41-27)25(13-33(46)47)37-35(38(48)49-8)22(7)29(42-37)15-30(23)39-26/h14-18,20,24,39-40,43H,9-13H2,1-8H3,(H,44,45)(H,46,47)/b26-16-,27-14-,28-14-,29-15-,30-15-,31-16-,36-25-,37-25-/t17?,18?,20-,24-/m0/s1
InChIKeyYTNRUKODJMPQOU-OPTBOOPTSA-N
XLogP6.85
TPSA178.49 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500670.81
LogP ≤ 56.85
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-(1-ethoxyethyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10219242
methyl 7,12-diethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 14843735
methyl (17S,18S)-7-ethyl-12-(1-hexoxyethyl)-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 10676487
(2S)-2-[3-[(2S,3S)-20-[2-[[(1S)-1,2-dicarboxyethyl]amino]-2-oxoethyl]-8-ethenyl-13-ethyl-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoylamino]butanedioic acid
CID 132557850
3-[8,13-diethyl-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763753
3-[13-ethyl-8-(1-heptoxyethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763755
3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152763762
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510
3-[13-ethyl-18-[2-(2-hydroxyethoxy)ethylcarbamoyl]-8-(hydroxymethyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
CID 152765001
copper;sodium;(17S,18S)-20-(carboxymethyl)-12-ethenyl-18-(3-ethoxy-3-oxopropyl)-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 52919925
methyl (17S,18S)-7,12-diethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-18-[3-[methyl(3-pyridin-1-ium-1-ylpropyl)amino]-3-oxopropyl]-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 177118130
2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-17-ethenyl-12-ethyl-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-yl]acetyl]amino]ethyl-trimethylazanium
CID 164708432

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 101340710) is 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-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)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)O)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)[C@@H](CCC(=O)O)[C@@H]4C)c(C)c3C(C)CC(C)O.
What is the InChIKey of 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
The InChIKey is YTNRUKODJMPQOU-OPTBOOPTSA-N. The full InChI is InChI=1S/C38H46N4O7/c1-9-23-19(4)26-16-31-34(17(2)12-18(3)43)21(6)28(40-31)14-27-20(5)24(10-11-32(44)45)36(41-27)25(13-33(46)47)37-35(38(48)49-8)22(7)29(42-37)15-30(23)39-26/h14-18,20,24,39-40,43H,9-13H2,1-8H3,(H,44,45)(H,46,47)/b26-16-,27-14-,28-14-,29-15-,30-15-,31-16-,36-25-,37-25-/t17?,18?,20-,24-/m0/s1.
What are the key properties of 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?
3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 670.81 g/mol, XLogP of 6.85, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-20-(carboxymethyl)-13-ethyl-8-(4-hydroxypentan-2-yl)-18-methoxycarbonyl-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 101340710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).