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

C44H46N6O7 — CID 164617206

IUPACdimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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)N/C=C/c1cccc(C(=O)NO)c1)[C@@H]3C
InChIInChI=1S/C44H46N6O7/c1-9-28-22(3)31-19-33-24(5)30(14-15-37(51)45-17-16-26-12-11-13-27(18-26)42(52)50-55)40(48-33)39(44(54)57-8)41-38(43(53)56-7)25(6)34(49-41)21-36-29(10-2)23(4)32(47-36)20-35(28)46-31/h9,11-13,16-21,24,30,46-47,55H,1,10,14-15H2,2-8H3,(H,45,51)(H,50,52)/b17-16+,31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-39+,41-39+/t24-,30-/m0/s1
InChIKeyFPDUKOHNBWBEDP-ODGAALLWSA-N
MW770.89 g/mol
LogP7.60
Rot. Bonds10

About dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (PubChem CID 164617206) has the molecular formula C44H46N6O7 and a molecular weight of 770.89 g/mol. Its IUPAC name is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate
PubChem CID164617206
Molecular FormulaC44H46N6O7
Molecular Weight770.89 g/mol
Exact Mass770.34
IUPAC Namedimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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)N/C=C/c1cccc(C(=O)NO)c1)[C@@H]3C
InChIInChI=1S/C44H46N6O7/c1-9-28-22(3)31-19-33-24(5)30(14-15-37(51)45-17-16-26-12-11-13-27(18-26)42(52)50-55)40(48-33)39(44(54)57-8)41-38(43(53)56-7)25(6)34(49-41)21-36-29(10-2)23(4)32(47-36)20-35(28)46-31/h9,11-13,16-21,24,30,46-47,55H,1,10,14-15H2,2-8H3,(H,45,51)(H,50,52)/b17-16+,31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-39+,41-39+/t24-,30-/m0/s1
InChIKeyFPDUKOHNBWBEDP-ODGAALLWSA-N
XLogP7.60
TPSA188.39 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500770.89
LogP ≤ 57.60
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate (CID 164617206) is dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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)N/C=C/c1cccc(C(=O)NO)c1)[C@@H]3C.
What is the InChIKey of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate?
The InChIKey is FPDUKOHNBWBEDP-ODGAALLWSA-N. The full InChI is InChI=1S/C44H46N6O7/c1-9-28-22(3)31-19-33-24(5)30(14-15-37(51)45-17-16-26-12-11-13-27(18-26)42(52)50-55)40(48-33)39(44(54)57-8)41-38(43(53)56-7)25(6)34(49-41)21-36-29(10-2)23(4)32(47-36)20-35(28)46-31/h9,11-13,16-21,24,30,46-47,55H,1,10,14-15H2,2-8H3,(H,45,51)(H,50,52)/b17-16+,31-19-,32-20-,33-19-,34-21-,35-20-,36-21-,40-39+,41-39+/t24-,30-/m0/s1.
What are the key properties of dimethyl (17S,18S)-12-ethenyl-7-ethyl-18-[3-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate has a molecular weight of 770.89 g/mol, XLogP of 7.60, 10 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-[[(E)-2-[3-(hydroxycarbamoyl)phenyl]ethenyl]amino]-3-oxopropyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2,20-dicarboxylate is sourced from PubChem (CID 164617206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).