tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

C31H55N9O6 — CID 12973188

About tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 12973188) has the molecular formula C31H55N9O6 and a molecular weight of 649.84 g/mol. Its IUPAC name is tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

• Compound Name: tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• PubChem CID: 12973188
• Molecular Formula: C31H55N9O6
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.43
• IUPAC Name: tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate
• SMILES: CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2nnnn2CCC#N)CCN(CC(=O)OC(C)(C)C)CC1
• InChI: InChI=1S/C31H55N9O6/c1-29(2,3)44-26(41)22-37-15-13-36(21-25-33-34-35-40(25)12-10-11-32)14-16-38(23-27(42)45-30(4,5)6)18-20-39(19-17-37)24-28(43)46-31(7,8)9/h10,12-24H2,1-9H3
• InChIKey: SROHMZZZNQHPCK-UHFFFAOYSA-N
• XLogP: 1.33
• TPSA: 159.25 Ų
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	1.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The IUPAC name of tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 12973188) is tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate.

What is the SMILES notation for tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The canonical SMILES for tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is CC(C)(C)OC(=O)CN1CCN(CC(=O)OC(C)(C)C)CCN(Cc2nnnn2CCC#N)CCN(CC(=O)OC(C)(C)C)CC1.

What is the InChIKey of tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

The InChIKey is SROHMZZZNQHPCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H55N9O6/c1-29(2,3)44-26(41)22-37-15-13-36(21-25-33-34-35-40(25)12-10-11-32)14-16-38(23-27(42)45-30(4,5)6)18-20-39(19-17-37)24-28(43)46-31(7,8)9/h10,12-24H2,1-9H3.

What are the key properties of tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate?

tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 649.84 g/mol, XLogP of 1.33, 10 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[4-[[1-(2-cyanoethyl)tetrazol-5-yl]methyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 12973188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).