(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid

C23H32N8O7 — CID 50907044

About (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid

(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid (PubChem CID 50907044) has the molecular formula C23H32N8O7 and a molecular weight of 532.56 g/mol. Its IUPAC name is (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid.

Molecular Properties

• Compound Name: (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
• PubChem CID: 50907044
• Molecular Formula: C23H32N8O7
• Molecular Weight: 532.56 g/mol
• Exact Mass: 532.24
• IUPAC Name: (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C23H32N8O7/c24-23(25)26-8-4-7-14-21(36)31-15(9-13-5-2-1-3-6-13)20(35)28-12-19(34)30-16(22(37)38)10-17(32)27-11-18(33)29-14/h1-3,5-6,14-16H,4,7-12H2,(H,27,32)(H,28,35)(H,29,33)(H,30,34)(H,31,36)(H,37,38)(H4,24,25,26)/t14-,15+,16-/m0/s1
• InChIKey: SACDMAPTXUTMGV-XHSDSOJGSA-N
• XLogP: -3.54
• TPSA: 247.20 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	532.56
LogP ≤ 5	-3.54
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	7

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 (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid?

The IUPAC name of (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid (CID 50907044) is (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid.

What is the SMILES notation for (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid?

The canonical SMILES for (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)CNC(=O)[C@@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid?

The InChIKey is SACDMAPTXUTMGV-XHSDSOJGSA-N. The full InChI is InChI=1S/C23H32N8O7/c24-23(25)26-8-4-7-14-21(36)31-15(9-13-5-2-1-3-6-13)20(35)28-12-19(34)30-16(22(37)38)10-17(32)27-11-18(33)29-14/h1-3,5-6,14-16H,4,7-12H2,(H,27,32)(H,28,35)(H,29,33)(H,30,34)(H,31,36)(H,37,38)(H4,24,25,26)/t14-,15+,16-/m0/s1.

What are the key properties of (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid?

(5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid has a molecular weight of 532.56 g/mol, XLogP of -3.54, 7 rotatable bonds, 8 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,8R,14S)-8-benzyl-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,16-pentaoxo-1,4,7,10,13-pentazacyclohexadecane-14-carboxylic acid is sourced from PubChem (CID 50907044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).