3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide

C36H49N5O3 — CID 168897266

IUPAC3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide
SMILESCCC1c2cc3[nH]c(cc3C)c(C)c3nc(cc4[nH]c(cc(n2)C1(C)C)c(CO)c4C)[C@@H](C)[C@@H]3CCC(=O)N(C)CCOC
InChIInChI=1S/C36H49N5O3/c1-10-26-32-16-27-20(2)15-28(37-27)23(5)35-24(11-12-34(43)41(8)13-14-44-9)21(3)30(40-35)17-29-22(4)25(19-42)31(38-29)18-33(39-32)36(26,6)7/h15-18,21,24,26,37-38,42H,10-14,19H2,1-9H3/b27-16-,28-23-,29-17-,30-17-,31-18-,32-16-,33-18-,35-23-/t21-,24-,26?/m0/s1
InChIKeyNQAWOEJRZHKLOI-PVBCZHRFSA-N
MW599.82 g/mol
LogP6.98
Rot. Bonds8

About 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide

3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide (PubChem CID 168897266) has the molecular formula C36H49N5O3 and a molecular weight of 599.82 g/mol. Its IUPAC name is 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide.

Molecular Properties

Compound Name3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide
PubChem CID168897266
Molecular FormulaC36H49N5O3
Molecular Weight599.82 g/mol
Exact Mass599.38
IUPAC Name3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide
SMILESCCC1c2cc3[nH]c(cc3C)c(C)c3nc(cc4[nH]c(cc(n2)C1(C)C)c(CO)c4C)[C@@H](C)[C@@H]3CCC(=O)N(C)CCOC
InChIInChI=1S/C36H49N5O3/c1-10-26-32-16-27-20(2)15-28(37-27)23(5)35-24(11-12-34(43)41(8)13-14-44-9)21(3)30(40-35)17-29-22(4)25(19-42)31(38-29)18-33(39-32)36(26,6)7/h15-18,21,24,26,37-38,42H,10-14,19H2,1-9H3/b27-16-,28-23-,29-17-,30-17-,31-18-,32-16-,33-18-,35-23-/t21-,24-,26?/m0/s1
InChIKeyNQAWOEJRZHKLOI-PVBCZHRFSA-N
XLogP6.98
TPSA107.13 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 56.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide?
The IUPAC name of 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide (CID 168897266) is 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide.
What is the SMILES notation for 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide?
The canonical SMILES for 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide is CCC1c2cc3[nH]c(cc3C)c(C)c3nc(cc4[nH]c(cc(n2)C1(C)C)c(CO)c4C)[C@@H](C)[C@@H]3CCC(=O)N(C)CCOC.
What is the InChIKey of 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide?
The InChIKey is NQAWOEJRZHKLOI-PVBCZHRFSA-N. The full InChI is InChI=1S/C36H49N5O3/c1-10-26-32-16-27-20(2)15-28(37-27)23(5)35-24(11-12-34(43)41(8)13-14-44-9)21(3)30(40-35)17-29-22(4)25(19-42)31(38-29)18-33(39-32)36(26,6)7/h15-18,21,24,26,37-38,42H,10-14,19H2,1-9H3/b27-16-,28-23-,29-17-,30-17-,31-18-,32-16-,33-18-,35-23-/t21-,24-,26?/m0/s1.
What are the key properties of 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide?
3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide has a molecular weight of 599.82 g/mol, XLogP of 6.98, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S,3S)-13-ethyl-8-(hydroxymethyl)-3,7,12,12,17,20-hexamethyl-3,13,22,24-tetrahydro-2H-porphyrin-2-yl]-N-(2-methoxyethyl)-N-methylpropanamide is sourced from PubChem (CID 168897266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).