2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid

C36H56N8O13 — CID 123287924

About 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid

2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid (PubChem CID 123287924) has the molecular formula C36H56N8O13 and a molecular weight of 808.89 g/mol. Its IUPAC name is 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

• Compound Name: 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid
• PubChem CID: 123287924
• Molecular Formula: C36H56N8O13
• Molecular Weight: 808.89 g/mol
• Exact Mass: 808.40
• IUPAC Name: 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid
• SMILES: CNC(CO)C(=O)NC1CCC(=O)NCCCCC(C(=O)N(C)C(CO)C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)N(C)C1=O
• InChI: InChI=1S/C36H56N8O13/c1-20(48)29-33(53)42-26(18-46)31(51)39-22(34(54)43(3)27(19-47)32(52)41-24(36(56)57)16-21-10-6-5-7-11-21)12-8-9-15-38-28(49)14-13-23(35(55)44(29)4)40-30(50)25(17-45)37-2/h5-7,10-11,20,22-27,29,37,45-48H,8-9,12-19H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,52)(H,42,53)(H,56,57)
• InChIKey: JJYBKQNOGNSZAK-UHFFFAOYSA-N
• XLogP: -5.07
• TPSA: 316.37 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	808.89
LogP ≤ 5	-5.07
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid?

The IUPAC name of 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid (CID 123287924) is 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid.

What is the SMILES notation for 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid?

The canonical SMILES for 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid is CNC(CO)C(=O)NC1CCC(=O)NCCCCC(C(=O)N(C)C(CO)C(=O)NC(Cc2ccccc2)C(=O)O)NC(=O)C(CO)NC(=O)C(C(C)O)N(C)C1=O.

What is the InChIKey of 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid?

The InChIKey is JJYBKQNOGNSZAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H56N8O13/c1-20(48)29-33(53)42-26(18-46)31(51)39-22(34(54)43(3)27(19-47)32(52)41-24(36(56)57)16-21-10-6-5-7-11-21)12-8-9-15-38-28(49)14-13-23(35(55)44(29)4)40-30(50)25(17-45)37-2/h5-7,10-11,20,22-27,29,37,45-48H,8-9,12-19H2,1-4H3,(H,38,49)(H,39,51)(H,40,50)(H,41,52)(H,42,53)(H,56,57).

What are the key properties of 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid?

2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 808.89 g/mol, XLogP of -5.07, 14 rotatable bonds, 11 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-hydroxy-2-[[2-(1-hydroxyethyl)-5-(hydroxymethyl)-17-[[3-hydroxy-2-(methylamino)propanoyl]amino]-1-methyl-3,6,14,18-tetraoxo-1,4,7,13-tetrazacyclooctadecane-8-carbonyl]-methylamino]propanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 123287924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).