(8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid

C29H41N9O7 — CID 90683213

About (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid

(8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid (PubChem CID 90683213) has the molecular formula C29H41N9O7 and a molecular weight of 627.70 g/mol. Its IUPAC name is (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid.

Molecular Properties

• Compound Name: (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid
• PubChem CID: 90683213
• Molecular Formula: C29H41N9O7
• Molecular Weight: 627.70 g/mol
• Exact Mass: 627.31
• IUPAC Name: (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid
• SMILES: NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C(N)C/C=C\C(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O
• InChI: InChI=1S/C29H41N9O7/c30-18-9-4-10-20(28(44)45)36-26(42)21(15-17-7-2-1-3-8-17)37-25(41)19(11-5-13-33-29(31)32)35-27(43)22-12-6-14-38(22)23(39)16-34-24(18)40/h1-4,7-8,10,18-22H,5-6,9,11-16,30H2,(H,34,40)(H,35,43)(H,36,42)(H,37,41)(H,44,45)(H4,31,32,33)/b10-4-/t18?,19-,20?,21-,22-/m0/s1
• InChIKey: DZOXTYNHYPCGJB-KRCCCHSNSA-N
• XLogP: -2.78
• TPSA: 264.43 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.70
LogP ≤ 5	-2.78
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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid?

The IUPAC name of (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid (CID 90683213) is (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid.

What is the SMILES notation for (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid?

The canonical SMILES for (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid is NC(N)=NCCC[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)CNC(=O)C(N)C/C=C\C(C(=O)O)NC(=O)[C@H](Cc2ccccc2)NC1=O.

What is the InChIKey of (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid?

The InChIKey is DZOXTYNHYPCGJB-KRCCCHSNSA-N. The full InChI is InChI=1S/C29H41N9O7/c30-18-9-4-10-20(28(44)45)36-26(42)21(15-17-7-2-1-3-8-17)37-25(41)19(11-5-13-33-29(31)32)35-27(43)22-12-6-14-38(22)23(39)16-34-24(18)40/h1-4,7-8,10,18-22H,5-6,9,11-16,30H2,(H,34,40)(H,35,43)(H,36,42)(H,37,41)(H,44,45)(H4,31,32,33)/b10-4-/t18?,19-,20?,21-,22-/m0/s1.

What are the key properties of (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid?

(8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid has a molecular weight of 627.70 g/mol, XLogP of -2.78, 7 rotatable bonds, 8 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (8Z,13S,16S,19S)-6-amino-13-benzyl-16-[3-(diaminomethylideneamino)propyl]-2,5,12,15,18-pentaoxo-1,4,11,14,17-pentazabicyclo[17.3.0]docos-8-ene-10-carboxylic acid is sourced from PubChem (CID 90683213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).