(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

C44H55N5O10 — CID 162645352

IUPAC(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C44H55N5O10/c1-8-10-11-12-15-59-25(7)39-23(5)31-17-30-22(4)27(13-14-37(51)52)41(48-30)28(16-36(50)47-35(43(55)56)20-38(53)54)42-40(44(57)58)24(6)32(49-42)18-33-26(9-2)21(3)29(45-33)19-34(39)46-31/h17-19,22,25,27,35,46,49H,8-16,20H2,1-7H3,(H,47,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b29-19-,30-17-,31-17-,32-18-,33-18-,34-19-,41-28-,42-28-/t22-,25?,27-,35-/m0/s1
InChIKeyLXBPPDKXNQWTAU-LAHKSZNFSA-N
MW813.95 g/mol
LogP7.97
Rot. Bonds18

About (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid

(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (PubChem CID 162645352) has the molecular formula C44H55N5O10 and a molecular weight of 813.95 g/mol. Its IUPAC name is (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
PubChem CID162645352
Molecular FormulaC44H55N5O10
Molecular Weight813.95 g/mol
Exact Mass813.39
IUPAC Name(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid
SMILESCCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C
InChIInChI=1S/C44H55N5O10/c1-8-10-11-12-15-59-25(7)39-23(5)31-17-30-22(4)27(13-14-37(51)52)41(48-30)28(16-36(50)47-35(43(55)56)20-38(53)54)42-40(44(57)58)24(6)32(49-42)18-33-26(9-2)21(3)29(45-33)19-34(39)46-31/h17-19,22,25,27,35,46,49H,8-16,20H2,1-7H3,(H,47,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b29-19-,30-17-,31-17-,32-18-,33-18-,34-19-,41-28-,42-28-/t22-,25?,27-,35-/m0/s1
InChIKeyLXBPPDKXNQWTAU-LAHKSZNFSA-N
XLogP7.97
TPSA244.89 Ų
H-Bond Donors7
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms59
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500813.95
LogP ≤ 57.97
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid with MolForge

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Related Compounds

(2S-trans)-18-carboxy-20-(carboxymethyl)-13-ethyl-2,3-dihydro-3,7,12,17-tetramethyl-8-vinyl-21H,23H-porphine-2-propionic acid
CID 5479494
Talaporfin
CID 5486799
Talaporfin sodium
CID 5488036
Monoaspartyl chlorin e6
CID 18608283
18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 5360596
Chlorophyllin ligand
CID 5480978
Purpurin 18
CID 161493
Purpurin 18 methyl ester
CID 135470466
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
3-[8,13-Bis[1,2-bis(cyclopropene-1-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 44343168
3-[8,13-Bis[1,2-bis(cyclobutene-1-carbonyloxy)ethyl]-18-(2-carboxyethyl)-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid
CID 44343193
(2S)-2-[[(17S,18S)-12-ethenyl-7-ethyl-20-(2-methoxy-2-oxoethyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carbonyl]amino]butanedioic acid
CID 56643487

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The IUPAC name of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid (CID 162645352) is (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid.
What is the SMILES notation for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The canonical SMILES for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is CCCCCCOC(C)c1c(C)c2cc3nc(c(CC(=O)N[C@@H](CC(=O)O)C(=O)O)c4[nH]c(cc5nc(cc1[nH]2)C(C)=C5CC)c(C)c4C(=O)O)[C@@H](CCC(=O)O)[C@@H]3C.
What is the InChIKey of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
The InChIKey is LXBPPDKXNQWTAU-LAHKSZNFSA-N. The full InChI is InChI=1S/C44H55N5O10/c1-8-10-11-12-15-59-25(7)39-23(5)31-17-30-22(4)27(13-14-37(51)52)41(48-30)28(16-36(50)47-35(43(55)56)20-38(53)54)42-40(44(57)58)24(6)32(49-42)18-33-26(9-2)21(3)29(45-33)19-34(39)46-31/h17-19,22,25,27,35,46,49H,8-16,20H2,1-7H3,(H,47,50)(H,51,52)(H,53,54)(H,55,56)(H,57,58)/b29-19-,30-17-,31-17-,32-18-,33-18-,34-19-,41-28-,42-28-/t22-,25?,27-,35-/m0/s1.
What are the key properties of (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid?
(2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid has a molecular weight of 813.95 g/mol, XLogP of 7.97, 18 rotatable bonds, 7 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-[(2S,3S)-7-carboxy-3-(2-carboxyethyl)-12-ethyl-17-(1-hexoxyethyl)-2,8,13,18-tetramethyl-2,3,22,24-tetrahydroporphyrin-5-yl]acetyl]amino]butanedioic acid is sourced from PubChem (CID 162645352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).