3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

C36H48N8O9 — CID 155468425

About 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid

3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (PubChem CID 155468425) has the molecular formula C36H48N8O9 and a molecular weight of 736.83 g/mol. Its IUPAC name is 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
• PubChem CID: 155468425
• Molecular Formula: C36H48N8O9
• Molecular Weight: 736.83 g/mol
• Exact Mass: 736.35
• IUPAC Name: 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid
• SMILES: CC(C)COC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\N)Nc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C36H48N8O9/c1-22(2)21-53-31(48)19-28-35(52)44-27(18-23-10-5-3-6-11-23)34(51)43-26(15-16-30(46)47)33(50)42-25(32(49)39-20-29(45)41-28)14-9-17-38-36(37)40-24-12-7-4-8-13-24/h3-8,10-13,22,25-28H,9,14-21H2,1-2H3,(H,39,49)(H,41,45)(H,42,50)(H,43,51)(H,44,52)(H,46,47)(H3,37,38,40)/t25-,26-,27+,28-/m0/s1
• InChIKey: KDFCXBTZVGJBQV-BPXGVECKSA-N
• XLogP: -0.04
• TPSA: 259.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.83
LogP ≤ 5	-0.04
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?

The IUPAC name of 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid (CID 155468425) is 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid.

What is the SMILES notation for 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?

The canonical SMILES for 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is CC(C)COC(=O)C[C@@H]1NC(=O)CNC(=O)[C@H](CCC/N=C(\N)Nc2ccccc2)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?

The InChIKey is KDFCXBTZVGJBQV-BPXGVECKSA-N. The full InChI is InChI=1S/C36H48N8O9/c1-22(2)21-53-31(48)19-28-35(52)44-27(18-23-10-5-3-6-11-23)34(51)43-26(15-16-30(46)47)33(50)42-25(32(49)39-20-29(45)41-28)14-9-17-38-36(37)40-24-12-7-4-8-13-24/h3-8,10-13,22,25-28H,9,14-21H2,1-2H3,(H,39,49)(H,41,45)(H,42,50)(H,43,51)(H,44,52)(H,46,47)(H3,37,38,40)/t25-,26-,27+,28-/m0/s1.

What are the key properties of 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid?

3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid has a molecular weight of 736.83 g/mol, XLogP of -0.04, 14 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2S,5S,11S,14R)-5-[3-[[amino(anilino)methylidene]amino]propyl]-14-benzyl-11-[2-(2-methylpropoxy)-2-oxoethyl]-3,6,9,12,15-pentaoxo-1,4,7,10,13-pentazacyclopentadec-2-yl]propanoic acid is sourced from PubChem (CID 155468425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).