3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

C37H45N5O7 — CID 152763762

About 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid

3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (PubChem CID 152763762) has the molecular formula C37H45N5O7 and a molecular weight of 671.79 g/mol. Its IUPAC name is 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• PubChem CID: 152763762
• Molecular Formula: C37H45N5O7
• Molecular Weight: 671.79 g/mol
• Exact Mass: 671.33
• IUPAC Name: 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid
• SMILES: CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)NCCCO)C(CCC(=O)O)C4C)c(C)c3CO
• InChI: InChI=1S/C37H45N5O7/c1-7-22-18(2)27-15-31-25(17-44)20(4)26(40-31)14-28-19(3)23(9-10-32(45)46)35(41-28)24(13-33(47)49-6)36-34(37(48)38-11-8-12-43)21(5)29(42-36)16-30(22)39-27/h14-16,19,23,39-40,43-44H,7-13,17H2,1-6H3,(H,38,48)(H,45,46)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-15-,35-24-,36-24-
• InChIKey: FCNCJJHLTUHIDN-SDMFRPBCSA-N
• XLogP: 4.88
• TPSA: 190.52 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	671.79
LogP ≤ 5	4.88
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The IUPAC name of 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid (CID 152763762) is 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid.

What is the SMILES notation for 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The canonical SMILES for 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is CCc1c(C)c2cc3[nH]c(cc4nc(c(CC(=O)OC)c5nc(cc1[nH]2)C(C)=C5C(=O)NCCCO)C(CCC(=O)O)C4C)c(C)c3CO.

What is the InChIKey of 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

The InChIKey is FCNCJJHLTUHIDN-SDMFRPBCSA-N. The full InChI is InChI=1S/C37H45N5O7/c1-7-22-18(2)27-15-31-25(17-44)20(4)26(40-31)14-28-19(3)23(9-10-32(45)46)35(41-28)24(13-33(47)49-6)36-34(37(48)38-11-8-12-43)21(5)29(42-36)16-30(22)39-27/h14-16,19,23,39-40,43-44H,7-13,17H2,1-6H3,(H,38,48)(H,45,46)/b26-14-,27-15-,28-14-,29-16-,30-16-,31-15-,35-24-,36-24-.

What are the key properties of 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid?

3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid has a molecular weight of 671.79 g/mol, XLogP of 4.88, 11 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[13-ethyl-8-(hydroxymethyl)-18-(3-hydroxypropylcarbamoyl)-20-(2-methoxy-2-oxoethyl)-3,7,12,17-tetramethyl-2,3,22,23-tetrahydroporphyrin-2-yl]propanoic acid is sourced from PubChem (CID 152763762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).