18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

C58H67N13O12 — CID 137096234

About 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid

18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (PubChem CID 137096234) has the molecular formula C58H67N13O12 and a molecular weight of 1138.25 g/mol. Its IUPAC name is 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

Molecular Properties

• Compound Name: 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• PubChem CID: 137096234
• Molecular Formula: C58H67N13O12
• Molecular Weight: 1138.25 g/mol
• Exact Mass: 1137.50
• IUPAC Name: 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid
• SMILES: C=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)C(CCC(=O)NCCOCCOCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1C
• InChI: InChI=1S/C58H67N13O12/c1-7-35-28(3)40-22-42-30(5)37(50(67-42)38(21-48(74)75)51-49(57(80)81)31(6)43(68-51)24-45-36(8-2)29(4)41(66-45)23-44(35)65-40)13-15-46(72)60-17-18-82-19-20-83-27-63-47(73)16-14-39(56(78)79)69-54(76)32-9-11-33(12-10-32)61-25-34-26-62-53-52(64-34)55(77)71-58(59)70-53/h7,9-12,22-24,26,30,37,39,61,65-68H,1,8,13-21,25,27H2,2-6H3,(H,60,72)(H,63,73)(H,69,76)(H,74,75)(H,78,79)(H,80,81)(H3,59,62,70,71,77)
• InChIKey: VWDJXMLRFPKDEC-UHFFFAOYSA-N
• XLogP: 3.44
• TPSA: 386.64 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 15
• Rotatable Bonds: 25
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1138.25
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The IUPAC name of 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid (CID 137096234) is 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid.

What is the SMILES notation for 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The canonical SMILES for 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid is C=Cc1c2[nH]c(c1C)C=C1NC(=C(CC(=O)O)c3[nH]c(c(C)c3C(=O)O)C=c3[nH]c(c(C)c3CC)=C2)C(CCC(=O)NCCOCCOCNC(=O)CCC(NC(=O)c2ccc(NCc3cnc4nc(N)[nH]c(=O)c4n3)cc2)C(=O)O)C1C.

What is the InChIKey of 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

The InChIKey is VWDJXMLRFPKDEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H67N13O12/c1-7-35-28(3)40-22-42-30(5)37(50(67-42)38(21-48(74)75)51-49(57(80)81)31(6)43(68-51)24-45-36(8-2)29(4)41(66-45)23-44(35)65-40)13-15-46(72)60-17-18-82-19-20-83-27-63-47(73)16-14-39(56(78)79)69-54(76)32-9-11-33(12-10-32)61-25-34-26-62-53-52(64-34)55(77)71-58(59)70-53/h7,9-12,22-24,26,30,37,39,61,65-68H,1,8,13-21,25,27H2,2-6H3,(H,60,72)(H,63,73)(H,69,76)(H,74,75)(H,78,79)(H,80,81)(H3,59,62,70,71,77).

What are the key properties of 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid?

18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid has a molecular weight of 1138.25 g/mol, XLogP of 3.44, 25 rotatable bonds, 13 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[3-[2-[2-[[[4-[[4-[(2-amino-4-oxo-3H-pteridin-6-yl)methylamino]benzoyl]amino]-4-carboxybutanoyl]amino]methoxy]ethoxy]ethylamino]-3-oxopropyl]-20-(carboxymethyl)-12-ethenyl-7-ethyl-3,8,13,17-tetramethyl-17,18,21,22,23,24-hexahydroporphyrin-2-carboxylic acid is sourced from PubChem (CID 137096234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).