(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid

C19H31N9O8S — CID 71767680

About (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid

(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid (PubChem CID 71767680) has the molecular formula C19H31N9O8S and a molecular weight of 545.58 g/mol. Its IUPAC name is (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid.

Molecular Properties

• Compound Name: (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
• PubChem CID: 71767680
• Molecular Formula: C19H31N9O8S
• Molecular Weight: 545.58 g/mol
• Exact Mass: 545.20
• IUPAC Name: (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O
• InChI: InChI=1S/C19H31N9O8S/c20-19(21)22-3-1-2-9-16(33)25-5-13(30)24-7-15(32)27-11(8-37)17(34)28-10(18(35)36)4-12(29)23-6-14(31)26-9/h9-11,37H,1-8H2,(H,23,29)(H,24,30)(H,25,33)(H,26,31)(H,27,32)(H,28,34)(H,35,36)(H4,20,21,22)/t9-,10-,11-/m0/s1
• InChIKey: VRWLDFOWEALYGK-DCAQKATOSA-N
• XLogP: -5.74
• TPSA: 276.30 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.58
LogP ≤ 5	-5.74
H-Bond Donors ≤ 5	10
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'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid?

The IUPAC name of (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid (CID 71767680) is (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid.

What is the SMILES notation for (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid?

The canonical SMILES for (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)[C@H](CS)NC(=O)CNC(=O)CNC1=O.

What is the InChIKey of (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid?

The InChIKey is VRWLDFOWEALYGK-DCAQKATOSA-N. The full InChI is InChI=1S/C19H31N9O8S/c20-19(21)22-3-1-2-9-16(33)25-5-13(30)24-7-15(32)27-11(8-37)17(34)28-10(18(35)36)4-12(29)23-6-14(31)26-9/h9-11,37H,1-8H2,(H,23,29)(H,24,30)(H,25,33)(H,26,31)(H,27,32)(H,28,34)(H,35,36)(H4,20,21,22)/t9-,10-,11-/m0/s1.

What are the key properties of (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid?

(5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid has a molecular weight of 545.58 g/mol, XLogP of -5.74, 6 rotatable bonds, 10 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5S,14R,17S)-5-[3-(diaminomethylideneamino)propyl]-3,6,9,12,15,19-hexaoxo-14-(sulfanylmethyl)-1,4,7,10,13,16-hexazacyclononadecane-17-carboxylic acid is sourced from PubChem (CID 71767680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).