methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate

C40H47N5O7 — CID 15160766

IUPACmethyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CCC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CCNC(C)=O
InChIInChI=1S/C40H47N5O7/c1-10-25-20(2)30-18-34-26(15-16-41-24(6)46)21(3)29(43-34)17-31-22(4)27(11-13-35(47)50-7)38(44-31)28(12-14-36(48)51-8)39-37(40(49)52-9)23(5)32(45-39)19-33(25)42-30/h17-19,42-43H,10-16H2,1-9H3,(H,41,46)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,38-28-,39-28-
InChIKeyXMLASHYMIQKPGX-RZIAWZSXSA-N
MW709.84 g/mol
LogP6.27
Rot. Bonds11

About methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate

methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate (PubChem CID 15160766) has the molecular formula C40H47N5O7 and a molecular weight of 709.84 g/mol. Its IUPAC name is methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate.

Molecular Properties

Compound Namemethyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate
PubChem CID15160766
Molecular FormulaC40H47N5O7
Molecular Weight709.84 g/mol
Exact Mass709.35
IUPAC Namemethyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(CCC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CCNC(C)=O
InChIInChI=1S/C40H47N5O7/c1-10-25-20(2)30-18-34-26(15-16-41-24(6)46)21(3)29(43-34)17-31-22(4)27(11-13-35(47)50-7)38(44-31)28(12-14-36(48)51-8)39-37(40(49)52-9)23(5)32(45-39)19-33(25)42-30/h17-19,42-43H,10-16H2,1-9H3,(H,41,46)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,38-28-,39-28-
InChIKeyXMLASHYMIQKPGX-RZIAWZSXSA-N
XLogP6.27
TPSA165.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.84
LogP ≤ 56.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Analyze methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate with MolForge

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Related Compounds

Hematoporphyrin
CID 11103
(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
Mesoporphyrin dimethyl ester
CID 79151
18-(2-Carboxyethyl)-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 5360596
Deuteroporphyrin IX 2-vinyl, 4-hydroxymethyl
CID 455608
Chlorophyllin ligand
CID 5480978
Purpurin 18
CID 161493
Purpurin 18 methyl ester
CID 135470466
Talaporfin sodium
CID 5488036
Etiopurpurin
CID 5864210
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

Frequently Asked Questions

What is the IUPAC name of methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate?
The IUPAC name of methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate (CID 15160766) is methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate.
What is the SMILES notation for methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate?
The canonical SMILES for methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate is CCc1c(C)c2cc3[nH]c(cc4nc(c(CCC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)OC)C(CCC(=O)OC)=C4C)c(C)c3CCNC(C)=O.
What is the InChIKey of methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate?
The InChIKey is XMLASHYMIQKPGX-RZIAWZSXSA-N. The full InChI is InChI=1S/C40H47N5O7/c1-10-25-20(2)30-18-34-26(15-16-41-24(6)46)21(3)29(43-34)17-31-22(4)27(11-13-35(47)50-7)38(44-31)28(12-14-36(48)51-8)39-37(40(49)52-9)23(5)32(45-39)19-33(25)42-30/h17-19,42-43H,10-16H2,1-9H3,(H,41,46)/b29-17-,30-18-,31-17-,32-19-,33-19-,34-18-,38-28-,39-28-.
What are the key properties of methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate?
methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate has a molecular weight of 709.84 g/mol, XLogP of 6.27, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 12-(2-acetamidoethyl)-7-ethyl-18,20-bis(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-22,23-dihydroporphyrin-2-carboxylate is sourced from PubChem (CID 15160766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).