dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

C41H50N6O7 — CID 164609934

IUPACdimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
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)NCCCCCC(=O)NO)[C@@H]3C
InChIInChI=1S/C41H50N6O7/c1-9-25-21(3)28-18-30-23(5)27(15-16-34(48)42-17-13-11-12-14-35(49)47-52)38(45-30)37(41(51)54-8)39-36(40(50)53-7)24(6)31(46-39)20-33-26(10-2)22(4)29(44-33)19-32(25)43-28/h9,18-20,23,27,43-44,52H,1,10-17H2,2-8H3,(H,42,48)(H,47,49)/b28-18-,29-19-,30-18-,31-20-,32-19-,33-20-,38-37+,39-37+/t23-,27-/m0/s1
InChIKeyRFMDBNWQERNBFI-ZTJPGUIGSA-N
MW738.89 g/mol
LogP6.88
Rot. Bonds13

About dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate

dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164609934) has the molecular formula C41H50N6O7 and a molecular weight of 738.89 g/mol. Its IUPAC name is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.

Molecular Properties

Compound Namedimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164609934
Molecular FormulaC41H50N6O7
Molecular Weight738.89 g/mol
Exact Mass738.37
IUPAC Namedimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
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)NCCCCCC(=O)NO)[C@@H]3C
InChIInChI=1S/C41H50N6O7/c1-9-25-21(3)28-18-30-23(5)27(15-16-34(48)42-17-13-11-12-14-35(49)47-52)38(45-30)37(41(51)54-8)39-36(40(50)53-7)24(6)31(46-39)20-33-26(10-2)22(4)29(44-33)19-32(25)43-28/h9,18-20,23,27,43-44,52H,1,10-17H2,2-8H3,(H,42,48)(H,47,49)/b28-18-,29-19-,30-18-,31-20-,32-19-,33-20-,38-37+,39-37+/t23-,27-/m0/s1
InChIKeyRFMDBNWQERNBFI-ZTJPGUIGSA-N
XLogP6.88
TPSA188.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500738.89
LogP ≤ 56.88
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate 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
(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
(2S)-2-[3-[[(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]propanoylamino]butanedioic acid
CID 56647344
dimethyl (17S,18S)-18-[3-[[6-(2-aminoanilino)-6-oxohexyl]amino]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
CID 164610319

Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The IUPAC name of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164609934) is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate.
What is the SMILES notation for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The canonical SMILES for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate 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)NCCCCCC(=O)NO)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is RFMDBNWQERNBFI-ZTJPGUIGSA-N. The full InChI is InChI=1S/C41H50N6O7/c1-9-25-21(3)28-18-30-23(5)27(15-16-34(48)42-17-13-11-12-14-35(49)47-52)38(45-30)37(41(51)54-8)39-36(40(50)53-7)24(6)31(46-39)20-33-26(10-2)22(4)29(44-33)19-32(25)43-28/h9,18-20,23,27,43-44,52H,1,10-17H2,2-8H3,(H,42,48)(H,47,49)/b28-18-,29-19-,30-18-,31-20-,32-19-,33-20-,38-37+,39-37+/t23-,27-/m0/s1.
What are the key properties of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 738.89 g/mol, XLogP of 6.88, 13 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[6-(hydroxyamino)-6-oxohexyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164609934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).