(E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid

C34H35N5O4S — CID 146035539

About (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid

(E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid (PubChem CID 146035539) has the molecular formula C34H35N5O4S and a molecular weight of 609.75 g/mol. Its IUPAC name is (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid.

Molecular Properties

• Compound Name: (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid
• PubChem CID: 146035539
• Molecular Formula: C34H35N5O4S
• Molecular Weight: 609.75 g/mol
• Exact Mass: 609.24
• IUPAC Name: (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid
• SMILES: CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5/C=C(/N)C(=O)O)C(CCC(=O)O)=C4C)C(C)=C3[C@@H]1CS1
• InChI: InChI=1S/C34H35N5O4S/c1-6-19-15(2)25-12-30-33(31-14-44-31)18(5)26(39-30)10-23-16(3)20(7-8-32(40)41)28(37-23)13-29-21(9-22(35)34(42)43)17(4)24(38-29)11-27(19)36-25/h9-13,31,36,38H,6-8,14,35H2,1-5H3,(H,40,41)(H,42,43)/b22-9+,23-10-,24-11-,25-12-,26-10-,27-11-,28-13-,29-13-,30-12-/t31-/m0/s1
• InChIKey: ZNQGXGOHSMITHD-DYQCTZCDSA-N
• XLogP: 6.72
• TPSA: 157.98 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.75
LogP ≤ 5	6.72
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid?

The IUPAC name of (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid (CID 146035539) is (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid.

What is the SMILES notation for (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid?

The canonical SMILES for (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid is CCc1c(C)c2cc3nc(cc4nc(cc5[nH]c(cc1[nH]2)c(C)c5/C=C(/N)C(=O)O)C(CCC(=O)O)=C4C)C(C)=C3[C@@H]1CS1.

What is the InChIKey of (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid?

The InChIKey is ZNQGXGOHSMITHD-DYQCTZCDSA-N. The full InChI is InChI=1S/C34H35N5O4S/c1-6-19-15(2)25-12-30-33(31-14-44-31)18(5)26(39-30)10-23-16(3)20(7-8-32(40)41)28(37-23)13-29-21(9-22(35)34(42)43)17(4)24(38-29)11-27(19)36-25/h9-13,31,36,38H,6-8,14,35H2,1-5H3,(H,40,41)(H,42,43)/b22-9+,23-10-,24-11-,25-12-,26-10-,27-11-,28-13-,29-13-,30-12-/t31-/m0/s1.

What are the key properties of (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid?

(E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid has a molecular weight of 609.75 g/mol, XLogP of 6.72, 7 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-2-amino-3-[18-(2-carboxyethyl)-7-ethyl-3,8,13,17-tetramethyl-12-[(2R)-thiiran-2-yl]-21,22-dihydroporphyrin-2-yl]prop-2-enoic acid is sourced from PubChem (CID 146035539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).