4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid

C33H40N4O2 — CID 174067364

IUPAC4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCCC(=O)O)[C@@H]4C)c(C)c3CC
InChIInChI=1S/C33H40N4O2/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-32(38)39)33(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h13-16,20,24,35-36H,8-12H2,1-7H3,(H,38,39)/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,33-21-/t20-,24?/m0/s1
InChIKeyQULAPSNTFZDBRX-STKFOOLESA-N
MW524.71 g/mol
LogP8.07
Rot. Bonds6

About 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid

4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid (PubChem CID 174067364) has the molecular formula C33H40N4O2 and a molecular weight of 524.71 g/mol. Its IUPAC name is 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid.

Molecular Properties

Compound Name4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
PubChem CID174067364
Molecular FormulaC33H40N4O2
Molecular Weight524.71 g/mol
Exact Mass524.32
IUPAC Name4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid
SMILESCCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCCC(=O)O)[C@@H]4C)c(C)c3CC
InChIInChI=1S/C33H40N4O2/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-32(38)39)33(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h13-16,20,24,35-36H,8-12H2,1-7H3,(H,38,39)/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,33-21-/t20-,24?/m0/s1
InChIKeyQULAPSNTFZDBRX-STKFOOLESA-N
XLogP8.07
TPSA94.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.71
LogP ≤ 58.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid?
The IUPAC name of 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid (CID 174067364) is 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid.
What is the SMILES notation for 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid?
The canonical SMILES for 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid is CCc1c(C)c2cc3[nH]c(cc4nc(c(C)c5nc(cc1[nH]2)C(C)=C5)C(CCCC(=O)O)[C@@H]4C)c(C)c3CC.
What is the InChIKey of 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid?
The InChIKey is QULAPSNTFZDBRX-STKFOOLESA-N. The full InChI is InChI=1S/C33H40N4O2/c1-8-22-19(5)28-16-31-23(9-2)18(4)27(35-31)15-29-20(6)24(11-10-12-32(38)39)33(37-29)21(7)26-13-17(3)25(34-26)14-30(22)36-28/h13-16,20,24,35-36H,8-12H2,1-7H3,(H,38,39)/b25-14-,26-21-,27-15-,28-16-,29-15-,30-14-,31-16-,33-21-/t20-,24?/m0/s1.
What are the key properties of 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid?
4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid has a molecular weight of 524.71 g/mol, XLogP of 8.07, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3S)-8,13-diethyl-3,7,12,17,20-pentamethyl-2,3,22,23-tetrahydroporphyrin-2-yl]butanoic acid is sourced from PubChem (CID 174067364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).