2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

C18H33N7O8 — CID 141094929

About 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (PubChem CID 141094929) has the molecular formula C18H33N7O8 and a molecular weight of 475.50 g/mol. Its IUPAC name is 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• PubChem CID: 141094929
• Molecular Formula: C18H33N7O8
• Molecular Weight: 475.50 g/mol
• Exact Mass: 475.24
• IUPAC Name: 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid
• SMILES: NC(=O)NCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1
• InChI: InChI=1S/C18H33N7O8/c19-18(33)21-13-20-14(26)9-22-1-3-23(10-15(27)28)5-7-25(12-17(31)32)8-6-24(4-2-22)11-16(29)30/h1-13H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)(H3,19,21,33)
• InChIKey: FWBPKIMSULZHNZ-UHFFFAOYSA-N
• XLogP: -3.80
• TPSA: 209.08 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.50
LogP ≤ 5	-3.80
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The IUPAC name of 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid (CID 141094929) is 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid.

What is the SMILES notation for 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The canonical SMILES for 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is NC(=O)NCNC(=O)CN1CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC1.

What is the InChIKey of 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

The InChIKey is FWBPKIMSULZHNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H33N7O8/c19-18(33)21-13-20-14(26)9-22-1-3-23(10-15(27)28)5-7-25(12-17(31)32)8-6-24(4-2-22)11-16(29)30/h1-13H2,(H,20,26)(H,27,28)(H,29,30)(H,31,32)(H3,19,21,33).

What are the key properties of 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid?

2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid has a molecular weight of 475.50 g/mol, XLogP of -3.80, 10 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[(carbamoylamino)methylamino]-2-oxoethyl]-7,10-bis(carboxymethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetic acid is sourced from PubChem (CID 141094929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).