3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid

C41H46N4O16 — CID 25203367

IUPAC3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O
InChIInChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t24-,41+/m1/s1
InChIKeyCJLVUWULFKHGFB-XLYGEPEVSA-N
MW850.83 g/mol
LogP3.10
Rot. Bonds20

About 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid

3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid (PubChem CID 25203367) has the molecular formula C41H46N4O16 and a molecular weight of 850.83 g/mol. Its IUPAC name is 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
PubChem CID25203367
Molecular FormulaC41H46N4O16
Molecular Weight850.83 g/mol
Exact Mass850.29
IUPAC Name3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
SMILESC[C@@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O
InChIInChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t24-,41+/m1/s1
InChIKeyCJLVUWULFKHGFB-XLYGEPEVSA-N
XLogP3.10
TPSA358.13 Ų
H-Bond Donors11
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500850.83
LogP ≤ 53.10
H-Bond Donors ≤ 511
H-Bond Acceptors ≤ 109

Analyze 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid with MolForge

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Related Compounds

3-[8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid
CID 14333067
3-[(1S,2S,3S,4S,5Z,9Z,15Z,17S,18S,19Z)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3,18-dimethyl-1,2,4,17,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 56604900
3-[(2R,3S,7R,8S)-7,13,17-tris(2-carboxyethyl)-3,8-bis(carboxymethyl)-3,8,12,18-tetramethyl-2,7,23,24-tetrahydroporphyrin-2-yl]propanoic acid
CID 137349830
3-[7-(2-carboxyethyl)-3,8,12,13,17,18-hexamethyl-5,10,15,20,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 11800693
3-[(2S,3S,4Z,8S,10E,12S,15Z,19Z)-7,13,17-tris(2-carboxyethyl)-3,8,12,18-tetrakis(carboxymethyl)-3,8-dimethyl-1,2,9,12,21,22,23,24-octahydroporphyrin-2-yl]propanoic acid
CID 46398815
iron(4+);3-[(1Z,2R,5Z,7S,10Z,12S,13S,14Z)-8,13,18-tris(2-carboxyethyl)-3,7,12,17-tetrakis(carboxymethyl)-7,12-dimethyl-2,13-dihydroporphyrin-21,22,23,24-tetraid-2-yl]propanoic acid
CID 46398826
3-[(1Z,12E,17R,20S)-9-(2-carboxyethyl)-17,20-dimethoxy-4,10,24,25-tetramethyl-15,22-dioxo-14,23,26,27-tetrazapentacyclo[19.2.1.13,6.18,11.113,16]heptacosa-1,3,5,8,10,12,16(25),21(24)-octaen-5-yl]propanoic acid
CID 177476201
cobalt(2+);3-[(16Z)-4,8,13-tris(2-carboxyethyl)-3,9,14-tris(carboxymethyl)-4,14,19,23-tetramethyl-21-oxo-22-oxa-25,26,27-triaza-24-azanidahexacyclo[15.6.1.12,5.17,10.112,15.01,19]heptacosa-2(27),5,7,10(26),11,15(25),16-heptaen-18-yl]propanoic acid
CID 50912771
(17S,18S)-18-(2-carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-5,17,18,21,22,23-hexahydroporphyrin-2-carboxylic acid
CID 154041396
3-(4,4-dimethyl-2,5-dioxopyrrolidin-3-yl)propanoic acid
CID 121488149
3-[(2S,3S,7S,8S)-3,8-bis(2-amino-2-oxoethyl)-7,13,17-tris(2-carboxyethyl)-12,18-bis(carboxymethyl)-3,8-dimethyl-2,7-dihydroporphyrin-21,23-diid-2-yl]propanoic acid;nickel(2+)
CID 126970646
2-[2-(3-methyloxan-3-yl)-1H-imidazol-5-yl]acetic acid
CID 115034390

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid?
The IUPAC name of 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid (CID 25203367) is 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid.
What is the SMILES notation for 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid?
The canonical SMILES for 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid is C[C@@]1(CC(=O)O)C2=Cc3[nH]c(c(CCC(=O)O)c3CC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)Cc3[nH]c(c(CC(=O)O)c3CCC(=O)O)CC(=N2)[C@H]1CCC(=O)O.
What is the InChIKey of 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid?
The InChIKey is CJLVUWULFKHGFB-XLYGEPEVSA-N. The full InChI is InChI=1S/C41H46N4O16/c1-41(17-40(60)61)24(5-9-36(52)53)31-15-29-22(11-38(56)57)19(3-7-34(48)49)27(43-29)14-28-21(10-37(54)55)18(2-6-33(46)47)25(42-28)13-26-20(4-8-35(50)51)23(12-39(58)59)30(44-26)16-32(41)45-31/h16,24,42-44H,2-15,17H2,1H3,(H,46,47)(H,48,49)(H,50,51)(H,52,53)(H,54,55)(H,56,57)(H,58,59)(H,60,61)/t24-,41+/m1/s1.
What are the key properties of 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid?
3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid has a molecular weight of 850.83 g/mol, XLogP of 3.10, 20 rotatable bonds, 11 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-8,12,17-tris(2-carboxyethyl)-3,7,13,18-tetrakis(carboxymethyl)-3-methyl-10,15,20,22,23,24-hexahydro-2H-porphyrin-2-yl]propanoic acid is sourced from PubChem (CID 25203367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).