2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C25H46N8O9 — CID 175614419

About 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614419) has the molecular formula C25H46N8O9 and a molecular weight of 602.69 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614419
• Molecular Formula: C25H46N8O9
• Molecular Weight: 602.69 g/mol
• Exact Mass: 602.34
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CCCCCNC(=O)NNC(=O)CCNC(C=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C25H46N8O9/c1-2-3-4-6-27-25(42)29-28-21(35)5-7-26-20(19-34)33-14-12-31(17-23(38)39)10-8-30(16-22(36)37)9-11-32(13-15-33)18-24(40)41/h19-20,26H,2-18H2,1H3,(H,28,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,29,42)
• InChIKey: FDITVUWRWGPLQM-UHFFFAOYSA-N
• XLogP: -2.51
• TPSA: 224.19 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	602.69
LogP ≤ 5	-2.51
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614419) is 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CCCCCNC(=O)NNC(=O)CCNC(C=O)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FDITVUWRWGPLQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H46N8O9/c1-2-3-4-6-27-25(42)29-28-21(35)5-7-26-20(19-34)33-14-12-31(17-23(38)39)10-8-30(16-22(36)37)9-11-32(13-15-33)18-24(40)41/h19-20,26H,2-18H2,1H3,(H,28,35)(H,36,37)(H,38,39)(H,40,41)(H2,27,29,42).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 602.69 g/mol, XLogP of -2.51, 16 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[2-oxo-1-[[3-oxo-3-[2-(pentylcarbamoyl)hydrazinyl]propyl]amino]ethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).