2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane

C15H29N7O5 — CID 144515278

About 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane (PubChem CID 144515278) has the molecular formula C15H29N7O5 and a molecular weight of 387.44 g/mol. Its IUPAC name is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane.

Molecular Properties

• Compound Name: 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
• PubChem CID: 144515278
• Molecular Formula: C15H29N7O5
• Molecular Weight: 387.44 g/mol
• Exact Mass: 387.22
• IUPAC Name: 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane
• SMILES: CC.NC(N)=NCCC[C@@H]1NCNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O
• InChI: InChI=1S/C13H23N7O5.C2H6/c14-13(15)16-3-1-2-7-11(24)17-5-9(21)20-8(4-10(22)23)12(25)19-6-18-7;1-2/h7-8,18H,1-6H2,(H,17,24)(H,19,25)(H,20,21)(H,22,23)(H4,14,15,16);1-2H3/t7-,8-;/m0./s1
• InChIKey: DZYMWFHUWQQOCD-WSZWBAFRSA-N
• XLogP: -2.81
• TPSA: 201.03 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	387.44
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	6

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 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane?

The IUPAC name of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane (CID 144515278) is 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane.

What is the SMILES notation for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane?

The canonical SMILES for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane is CC.NC(N)=NCCC[C@@H]1NCNC(=O)[C@H](CC(=O)O)NC(=O)CNC1=O.

What is the InChIKey of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane?

The InChIKey is DZYMWFHUWQQOCD-WSZWBAFRSA-N. The full InChI is InChI=1S/C13H23N7O5.C2H6/c14-13(15)16-3-1-2-7-11(24)17-5-9(21)20-8(4-10(22)23)12(25)19-6-18-7;1-2/h7-8,18H,1-6H2,(H,17,24)(H,19,25)(H,20,21)(H,22,23)(H4,14,15,16);1-2H3/t7-,8-;/m0./s1.

What are the key properties of 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane?

2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane has a molecular weight of 387.44 g/mol, XLogP of -2.81, 6 rotatable bonds, 7 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S,11S)-11-[3-(diaminomethylideneamino)propyl]-4,7,10-trioxo-1,3,6,9-tetrazacycloundec-5-yl]acetic acid;ethane is sourced from PubChem (CID 144515278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).