2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C26H50N8O8 — CID 175614418

About 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 175614418) has the molecular formula C26H50N8O8 and a molecular weight of 602.73 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 175614418
• Molecular Formula: C26H50N8O8
• Molecular Weight: 602.73 g/mol
• Exact Mass: 602.38
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: CC(C)CCCCNC(=O)NNC(=O)CCNCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C26H50N8O8/c1-21(2)5-3-4-7-28-26(42)30-29-22(35)6-8-27-20-34-15-13-32(18-24(38)39)11-9-31(17-23(36)37)10-12-33(14-16-34)19-25(40)41/h21,27H,3-20H2,1-2H3,(H,29,35)(H,36,37)(H,38,39)(H,40,41)(H2,28,30,42)
• InChIKey: HHGHLXLTGWYUTP-UHFFFAOYSA-N
• XLogP: -1.44
• TPSA: 207.12 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.73
LogP ≤ 5	-1.44
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'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-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 175614418) is 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is CC(C)CCCCNC(=O)NNC(=O)CCNCN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is HHGHLXLTGWYUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H50N8O8/c1-21(2)5-3-4-7-28-26(42)30-29-22(35)6-8-27-20-34-15-13-32(18-24(38)39)11-9-31(17-23(36)37)10-12-33(14-16-34)19-25(40)41/h21,27H,3-20H2,1-2H3,(H,29,35)(H,36,37)(H,38,39)(H,40,41)(H2,28,30,42).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 602.73 g/mol, XLogP of -1.44, 16 rotatable bonds, 7 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[[[3-[2-(5-methylhexylcarbamoyl)hydrazinyl]-3-oxopropyl]amino]methyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 175614418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).