methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

C42H55N5O6 — CID 168897478

IUPACmethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)N(C)CCOCCOCCOC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C42H55N5O6/c1-11-29-24(3)32-21-34-26(5)31(13-14-38(48)51-10)40(45-34)28(7)41-39(42(49)47(8)15-16-52-19-20-53-18-17-50-9)27(6)35(46-41)23-37-30(12-2)25(4)33(44-37)22-36(29)43-32/h11,21-23,26,31,43-44H,1,12-20H2,2-10H3/b32-21-,33-22-,34-21-,35-23-,36-22-,37-23-,40-28-,41-28-/t26-,31-/m0/s1
InChIKeyFEFAJECCBDYYDL-AKTLISOUSA-N
MW725.93 g/mol
LogP7.35
Rot. Bonds15

About methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate

methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (PubChem CID 168897478) has the molecular formula C42H55N5O6 and a molecular weight of 725.93 g/mol. Its IUPAC name is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
PubChem CID168897478
Molecular FormulaC42H55N5O6
Molecular Weight725.93 g/mol
Exact Mass725.42
IUPAC Namemethyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
SMILESC=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)N(C)CCOCCOCCOC)[C@@H](CCC(=O)OC)[C@@H]3C
InChIInChI=1S/C42H55N5O6/c1-11-29-24(3)32-21-34-26(5)31(13-14-38(48)51-10)40(45-34)28(7)41-39(42(49)47(8)15-16-52-19-20-53-18-17-50-9)27(6)35(46-41)23-37-30(12-2)25(4)33(44-37)22-36(29)43-32/h11,21-23,26,31,43-44H,1,12-20H2,2-10H3/b32-21-,33-22-,34-21-,35-23-,36-22-,37-23-,40-28-,41-28-/t26-,31-/m0/s1
InChIKeyFEFAJECCBDYYDL-AKTLISOUSA-N
XLogP7.35
TPSA131.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500725.93
LogP ≤ 57.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate with MolForge

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Related Compounds

methyl 3-[(2S,3S)-8,13-diethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 174108947
methyl (17S,18S)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648589
methyl (2S,3S)-17-ethenyl-12-ethyl-7-(ethylcarbamoyl)-3-(3-methoxy-3-oxopropyl)-2,8,13,18-tetramethyl-2,3,23,24-tetrahydroporphyrin-5-carboxylate
CID 10722762
methyl 3-[18-[3-[2-[2-(3-aminopropoxy)ethoxy]ethoxy]propylcarbamoyl]-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 146640524
(18S)-18-(2-carboxyethyl)-12-ethenyl-7-ethyl-20-[2-[2-methoxyethyl(methyl)amino]-2-oxoethyl]-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 171648581
(17S,18S)-12-ethenyl-7-ethyl-20-(heptylcarbamoyl)-18-(3-methoxy-3-oxopropyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylic acid
CID 10747223
methyl 2-[17-ethenyl-12-ethyl-3-(3-methoxy-3-oxopropyl)-2,7,8,13,18-pentamethyl-2,3,23,24-tetrahydroporphyrin-5-yl]propanoate
CID 59984365
methyl 3-[(4R,21S,22S)-16-ethenyl-11-ethyl-4-hydroxy-12,17,21,26-tetramethyl-7,23,24,25-tetrazahexacyclo[18.2.1.15,8.110,13.115,18.02,6]hexacosa-1(23),2(6),5(26),7,9,11,13,15,17,19-decaen-22-yl]propanoate
CID 102101381
2-(dimethylamino)ethyl (17S,18S)-20-[2-[2-(dimethylamino)ethoxy]-2-oxoethyl]-18-[3-[2-(dimethylamino)ethoxy]-3-oxopropyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 102397315
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
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-18-[methyl-[3-[(2S,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]sulfanylpropyl]carbamoyl]-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate
CID 171648762
methyl (17S,18S)-12-ethenyl-7-ethyl-18-(2-hydroxyethyl)-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 59037510

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The IUPAC name of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate (CID 168897478) is methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate.
What is the SMILES notation for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The canonical SMILES for methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is C=Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4C(=O)N(C)CCOCCOCCOC)[C@@H](CCC(=O)OC)[C@@H]3C.
What is the InChIKey of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
The InChIKey is FEFAJECCBDYYDL-AKTLISOUSA-N. The full InChI is InChI=1S/C42H55N5O6/c1-11-29-24(3)32-21-34-26(5)31(13-14-38(48)51-10)40(45-34)28(7)41-39(42(49)47(8)15-16-52-19-20-53-18-17-50-9)27(6)35(46-41)23-37-30(12-2)25(4)33(44-37)22-36(29)43-32/h11,21-23,26,31,43-44H,1,12-20H2,2-10H3/b32-21-,33-22-,34-21-,35-23-,36-22-,37-23-,40-28-,41-28-/t26-,31-/m0/s1.
What are the key properties of methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate?
methyl 3-[(2S,3S)-8-ethenyl-13-ethyl-18-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate has a molecular weight of 725.93 g/mol, XLogP of 7.35, 15 rotatable bonds, 2 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-[2-[2-(2-methoxyethoxy)ethoxy]ethyl-methylcarbamoyl]-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoate is sourced from PubChem (CID 168897478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).