(1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid

C26H35N9O8 — CID 71526883

About (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid

(1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid (PubChem CID 71526883) has the molecular formula C26H35N9O8 and a molecular weight of 601.62 g/mol. Its IUPAC name is (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid.

Molecular Properties

• Compound Name: (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid
• PubChem CID: 71526883
• Molecular Formula: C26H35N9O8
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.26
• IUPAC Name: (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H]2NC(=O)[C@@H](CNC1=O)N(Cc1ccccc1)C2=O
• InChI: InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(39)31-11-18-23(40)34-16(24(41)35(18)13-14-5-2-1-3-6-14)9-20(37)33-17(25(42)43)10-19(36)30-12-21(38)32-15/h1-3,5-6,15-18H,4,7-13H2,(H,30,36)(H,31,39)(H,32,38)(H,33,37)(H,34,40)(H,42,43)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1
• InChIKey: ISISVCNEPAHVAF-XLAORIBOSA-N
• XLogP: -3.98
• TPSA: 267.51 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	-3.98
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'crown_ether', '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 (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid?

The IUPAC name of (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid (CID 71526883) is (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid.

What is the SMILES notation for (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid?

The canonical SMILES for (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid is NC(N)=NCCC[C@@H]1NC(=O)CNC(=O)C[C@@H](C(=O)O)NC(=O)C[C@@H]2NC(=O)[C@@H](CNC1=O)N(Cc1ccccc1)C2=O.

What is the InChIKey of (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid?

The InChIKey is ISISVCNEPAHVAF-XLAORIBOSA-N. The full InChI is InChI=1S/C26H35N9O8/c27-26(28)29-8-4-7-15-22(39)31-11-18-23(40)34-16(24(41)35(18)13-14-5-2-1-3-6-14)9-20(37)33-17(25(42)43)10-19(36)30-12-21(38)32-15/h1-3,5-6,15-18H,4,7-13H2,(H,30,36)(H,31,39)(H,32,38)(H,33,37)(H,34,40)(H,42,43)(H4,27,28,29)/t15-,16-,17-,18+/m0/s1.

What are the key properties of (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid?

(1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid has a molecular weight of 601.62 g/mol, XLogP of -3.98, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,5S,12S,16S)-19-benzyl-5-[3-(diaminomethylideneamino)propyl]-4,7,10,14,18,20-hexaoxo-3,6,9,13,17,19-hexazabicyclo[14.2.2]icosane-12-carboxylic acid is sourced from PubChem (CID 71526883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).