tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C32H64N6O4 — CID 126492925

About tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 126492925) has the molecular formula C32H64N6O4 and a molecular weight of 596.90 g/mol. Its IUPAC name is tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 126492925
• Molecular Formula: C32H64N6O4
• Molecular Weight: 596.90 g/mol
• Exact Mass: 596.50
• IUPAC Name: tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)C(=O)NCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CCN(CC(C)(C)C)CC1
• InChI: InChI=1S/C32H64N6O4/c1-26(2)29(41)34-13-12-33-27(39)22-35-14-15-36(23-28(40)42-32(9,10)11)17-19-38(25-31(6,7)8)21-20-37(18-16-35)24-30(3,4)5/h26H,12-25H2,1-11H3,(H,33,39)(H,34,41)
• InChIKey: UOQUYDHFCMJVBK-UHFFFAOYSA-N
• XLogP: 2.53
• TPSA: 97.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	596.90
LogP ≤ 5	2.53
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 126492925) is tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)C(=O)NCCNC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(CC(C)(C)C)CCN(CC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is UOQUYDHFCMJVBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H64N6O4/c1-26(2)29(41)34-13-12-33-27(39)22-35-14-15-36(23-28(40)42-32(9,10)11)17-19-38(25-31(6,7)8)21-20-37(18-16-35)24-30(3,4)5/h26H,12-25H2,1-11H3,(H,33,39)(H,34,41).

What are the key properties of tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 596.90 g/mol, XLogP of 2.53, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4,7-bis(2,2-dimethylpropyl)-10-[2-[2-(2-methylpropanoylamino)ethylamino]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 126492925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).