ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate

C36H47N5O4 — CID 168897432

IUPACethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
SMILESCCC(=O)OC.CCOC(=O)N(C)Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)CC3C
InChIInChI=1S/C32H39N5O2.C4H8O2/c1-9-22-19(5)29-15-31-23(16-37(8)32(38)39-10-2)20(6)28(36-31)13-24-17(3)11-26(33-24)21(7)27-12-18(4)25(34-27)14-30(22)35-29;1-3-4(5)6-2/h12-15,17,35-36H,9-11,16H2,1-8H3;3H2,1-2H3/b24-13-,25-14-,26-21-,27-21-,28-13-,29-15-,30-14-,31-15-;
InChIKeyIVBLDZUYIBTHRO-QFOUEZNVSA-N
MW613.80 g/mol
LogP7.87
Rot. Bonds5

About ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate

ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate (PubChem CID 168897432) has the molecular formula C36H47N5O4 and a molecular weight of 613.80 g/mol. Its IUPAC name is ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate.

Molecular Properties

Compound Nameethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
PubChem CID168897432
Molecular FormulaC36H47N5O4
Molecular Weight613.80 g/mol
Exact Mass613.36
IUPAC Nameethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate
SMILESCCC(=O)OC.CCOC(=O)N(C)Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)CC3C
InChIInChI=1S/C32H39N5O2.C4H8O2/c1-9-22-19(5)29-15-31-23(16-37(8)32(38)39-10-2)20(6)28(36-31)13-24-17(3)11-26(33-24)21(7)27-12-18(4)25(34-27)14-30(22)35-29;1-3-4(5)6-2/h12-15,17,35-36H,9-11,16H2,1-8H3;3H2,1-2H3/b24-13-,25-14-,26-21-,27-21-,28-13-,29-15-,30-14-,31-15-;
InChIKeyIVBLDZUYIBTHRO-QFOUEZNVSA-N
XLogP7.87
TPSA113.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.80
LogP ≤ 57.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;methyl propanoate
CID 168897602
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;N,N-dimethylpropanamide
CID 168897576
sodium;(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propanoate
CID 168897623
8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin;propan-1-amine
CID 168897552
8-[1-(3-bromopropoxy)ethyl]-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin
CID 168897295
methyl 7-ethyl-20-(2-methoxy-2-oxoethyl)-3,8,13,17-tetramethyl-12-(methylaminomethyl)-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648599
2-(12-ethyl-2,7,8,13,17,18-hexamethyl-2,3,23,24-tetrahydroporphyrin-5-yl)-N-(2-methoxyethyl)-N-methylacetamide;formic acid;propanoic acid
CID 171648571
(6S)-2-[3-[1-(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)ethoxy]propylsulfanyl]-6-(hydroxymethyl)oxan-4-ol
CID 168897332
13-ethyl-8-(methoxymethyl)-7,12,17,20-tetramethyl-2-propyl-2,3,22,23-tetrahydroporphyrin
CID 168897356
ethyl 20-[2-[butyl(methyl)amino]-2-oxoethyl]-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,22,23-tetrahydroporphyrin-2-carboxylate
CID 171648588
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
CID 174067364
N-(3-chloropropyl)-3-[(2S,3S)-8-ethenyl-13-ethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]-N-methylpropanamide
CID 174010055

Frequently Asked Questions

What is the IUPAC name of ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate?
The IUPAC name of ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate (CID 168897432) is ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate.
What is the SMILES notation for ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate?
The canonical SMILES for ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate is CCC(=O)OC.CCOC(=O)N(C)Cc1c(C)c2cc3nc(c(C)c4nc(cc5[nH]c(cc1[nH]2)c(C)c5CC)C(C)=C4)CC3C.
What is the InChIKey of ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate?
The InChIKey is IVBLDZUYIBTHRO-QFOUEZNVSA-N. The full InChI is InChI=1S/C32H39N5O2.C4H8O2/c1-9-22-19(5)29-15-31-23(16-37(8)32(38)39-10-2)20(6)28(36-31)13-24-17(3)11-26(33-24)21(7)27-12-18(4)25(34-27)14-30(22)35-29;1-3-4(5)6-2/h12-15,17,35-36H,9-11,16H2,1-8H3;3H2,1-2H3/b24-13-,25-14-,26-21-,27-21-,28-13-,29-15-,30-14-,31-15-;.
What are the key properties of ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate?
ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate has a molecular weight of 613.80 g/mol, XLogP of 7.87, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[(17-ethyl-3,7,10,13,18-pentamethyl-7,8,21,24-tetrahydroporphyrin-2-yl)methyl]-N-methylcarbamate;methyl propanoate is sourced from PubChem (CID 168897432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).