2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C23H41N5O8 — CID 134194822

About 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 134194822) has the molecular formula C23H41N5O8 and a molecular weight of 515.61 g/mol. Its IUPAC name is 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 134194822
• Molecular Formula: C23H41N5O8
• Molecular Weight: 515.61 g/mol
• Exact Mass: 515.30
• IUPAC Name: 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: C=C(O)C(CCC(=O)NC(C)C)N1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C23H41N5O8/c1-17(2)24-20(30)5-4-19(18(3)29)28-12-10-26(15-22(33)34)8-6-25(14-21(31)32)7-9-27(11-13-28)16-23(35)36/h17,19,29H,3-16H2,1-2H3,(H,24,30)(H,31,32)(H,33,34)(H,35,36)
• InChIKey: WBHRHCPFNNHYCL-UHFFFAOYSA-N
• XLogP: -0.79
• TPSA: 174.19 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.61
LogP ≤ 5	-0.79
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 134194822) is 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is C=C(O)C(CCC(=O)NC(C)C)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-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is WBHRHCPFNNHYCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H41N5O8/c1-17(2)24-20(30)5-4-19(18(3)29)28-12-10-26(15-22(33)34)8-6-25(14-21(31)32)7-9-27(11-13-28)16-23(35)36/h17,19,29H,3-16H2,1-2H3,(H,24,30)(H,31,32)(H,33,34)(H,35,36).

What are the key properties of 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 515.61 g/mol, XLogP of -0.79, 12 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4,10-bis(carboxymethyl)-7-[2-hydroxy-6-oxo-6-(propan-2-ylamino)hex-1-en-3-yl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 134194822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).