2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

C24H38N6O7-2 — CID 144683818

About 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 144683818) has the molecular formula C24H38N6O7-2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 144683818
• Molecular Formula: C24H38N6O7-2
• Molecular Weight: 522.60 g/mol
• Exact Mass: 522.28
• IUPAC Name: 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: C#CCCNC(=O)CNC(=O)C(C)N1CCN(CC(C)=O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1
• InChI: InChI=1S/C24H40N6O7/c1-4-5-6-25-21(32)15-26-24(37)20(3)30-13-11-27(16-19(2)31)7-8-28(17-22(33)34)9-10-29(12-14-30)18-23(35)36/h1,20H,5-18H2,2-3H3,(H,25,32)(H,26,37)(H,33,34)(H,35,36)/p-2
• InChIKey: ZYXCEHQENPXEMF-UHFFFAOYSA-L
• XLogP: -5.06
• TPSA: 168.49 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	522.60
LogP ≤ 5	-5.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 144683818) is 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is C#CCCNC(=O)CNC(=O)C(C)N1CCN(CC(C)=O)CCN(CC(=O)[O-])CCN(CC(=O)[O-])CC1.

What is the InChIKey of 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is ZYXCEHQENPXEMF-UHFFFAOYSA-L. The full InChI is InChI=1S/C24H40N6O7/c1-4-5-6-25-21(32)15-26-24(37)20(3)30-13-11-27(16-19(2)31)7-8-28(17-22(33)34)9-10-29(12-14-30)18-23(35)36/h1,20H,5-18H2,2-3H3,(H,25,32)(H,26,37)(H,33,34)(H,35,36)/p-2.

What are the key properties of 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate?

2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 522.60 g/mol, XLogP of -5.06, 12 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[7-[1-[[2-(but-3-ynylamino)-2-oxoethyl]amino]-1-oxopropan-2-yl]-4-(carboxylatomethyl)-10-(2-oxopropyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 144683818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).