3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

C41H55N5O5 — CID 90941821

About 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid

3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (PubChem CID 90941821) has the molecular formula C41H55N5O5 and a molecular weight of 697.92 g/mol. Its IUPAC name is 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 90941821
• Molecular Formula: C41H55N5O5
• Molecular Weight: 697.92 g/mol
• Exact Mass: 697.42
• IUPAC Name: 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid
• SMILES: CCCCCCNC(=O)c1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(C)c1CC)C=C1NC(=C2CC(=O)OC)C(CCC(=O)O)C1C
• InChI: InChI=1S/C41H55N5O5/c1-9-12-13-14-17-42-41(50)38-25(7)33-21-35-27(11-3)23(5)31(44-35)20-34-26(10-2)22(4)30(43-34)19-32-24(6)28(15-16-36(47)48)39(45-32)29(40(38)46-33)18-37(49)51-8/h19-21,24,28,43-46H,9-18H2,1-8H3,(H,42,50)(H,47,48)
• InChIKey: XOSJGEDIGWPVAJ-UHFFFAOYSA-N
• XLogP: 6.04
• TPSA: 152.10 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	697.92
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid (CID 90941821) is 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is CCCCCCNC(=O)c1c2[nH]c(c1C)C=c1[nH]c(c(C)c1CC)=Cc1[nH]c(c(C)c1CC)C=C1NC(=C2CC(=O)OC)C(CCC(=O)O)C1C.

What is the InChIKey of 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

The InChIKey is XOSJGEDIGWPVAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H55N5O5/c1-9-12-13-14-17-42-41(50)38-25(7)33-21-35-27(11-3)23(5)31(44-35)20-34-26(10-2)22(4)30(43-34)19-32-24(6)28(15-16-36(47)48)39(45-32)29(40(38)46-33)18-37(49)51-8/h19-21,24,28,43-46H,9-18H2,1-8H3,(H,42,50)(H,47,48).

What are the key properties of 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid?

3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid has a molecular weight of 697.92 g/mol, XLogP of 6.04, 13 rotatable bonds, 6 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8,13-diethyl-18-(hexylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,21,22,23,24-hexahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 90941821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).