methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C41H45N5O6 — CID 122225095

IUPACmethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCc1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C41H45N5O6/c1-9-26-21(3)30-17-32-23(5)28(13-14-36(47)50-7)39(45-32)29(16-37(48)51-8)40-38(41(49)42-20-25-12-11-15-52-25)24(6)33(46-40)19-35-27(10-2)22(4)31(44-35)18-34(26)43-30/h9,11-12,15,17-19,23,28,43-44H,1,10,13-14,16,20H2,2-8H3,(H,42,49)/b30-17-,31-18-,32-17-,33-19-,34-18-,35-19-,39-29-,40-29-/t23-,28-/m0/s1
InChIKeyHJCLDQXNDRFYNT-XSBHBFABSA-N
MW703.84 g/mol
LogP7.53
Rot. Bonds10

About methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 122225095) has the molecular formula C41H45N5O6 and a molecular weight of 703.84 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID122225095
Molecular FormulaC41H45N5O6
Molecular Weight703.84 g/mol
Exact Mass703.34
IUPAC Namemethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCc1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C41H45N5O6/c1-9-26-21(3)30-17-32-23(5)28(13-14-36(47)50-7)39(45-32)29(16-37(48)51-8)40-38(41(49)42-20-25-12-11-15-52-25)24(6)33(46-40)19-35-27(10-2)22(4)31(44-35)18-34(26)43-30/h9,11-12,15,17-19,23,28,43-44H,1,10,13-14,16,20H2,2-8H3,(H,42,49)/b30-17-,31-18-,32-17-,33-19-,34-18-,35-19-,39-29-,40-29-/t23-,28-/m0/s1
InChIKeyHJCLDQXNDRFYNT-XSBHBFABSA-N
XLogP7.53
TPSA152.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.84
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 122225095) is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(CC(=O)OC)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)NCc1ccco1)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is HJCLDQXNDRFYNT-XSBHBFABSA-N. The full InChI is InChI=1S/C41H45N5O6/c1-9-26-21(3)30-17-32-23(5)28(13-14-36(47)50-7)39(45-32)29(16-37(48)51-8)40-38(41(49)42-20-25-12-11-15-52-25)24(6)33(46-40)19-35-27(10-2)22(4)31(44-35)18-34(26)43-30/h9,11-12,15,17-19,23,28,43-44H,1,10,13-14,16,20H2,2-8H3,(H,42,49)/b30-17-,31-18-,32-17-,33-19-,34-18-,35-19-,39-29-,40-29-/t23-,28-/m0/s1.
What are the key properties of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 703.84 g/mol, XLogP of 7.53, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-(furan-2-ylmethylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 122225095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).