tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

C29H52N4O7 — CID 58173682

IUPACtert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H52N4O7/c1-11-23(34)33-18-16-31(21-25(36)39-28(5,6)7)14-12-30(20-24(35)38-27(2,3)4)13-15-32(17-19-33)22-26(37)40-29(8,9)10/h11H,1,12-22H2,2-10H3
InChIKeyQVLUQBQEYLRNTA-UHFFFAOYSA-N
MW568.76 g/mol
LogP1.95
Rot. Bonds7

About tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate

tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (PubChem CID 58173682) has the molecular formula C29H52N4O7 and a molecular weight of 568.76 g/mol. Its IUPAC name is tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
PubChem CID58173682
Molecular FormulaC29H52N4O7
Molecular Weight568.76 g/mol
Exact Mass568.38
IUPAC Nametert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate
SMILESC=CC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C29H52N4O7/c1-11-23(34)33-18-16-31(21-25(36)39-28(5,6)7)14-12-30(20-24(35)38-27(2,3)4)13-15-32(17-19-33)22-26(37)40-29(8,9)10/h11H,1,12-22H2,2-10H3
InChIKeyQVLUQBQEYLRNTA-UHFFFAOYSA-N
XLogP1.95
TPSA108.93 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500568.76
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The IUPAC name of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate (CID 58173682) is tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is C=CC(=O)N1CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
The InChIKey is QVLUQBQEYLRNTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H52N4O7/c1-11-23(34)33-18-16-31(21-25(36)39-28(5,6)7)14-12-30(20-24(35)38-27(2,3)4)13-15-32(17-19-33)22-26(37)40-29(8,9)10/h11H,1,12-22H2,2-10H3.
What are the key properties of tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate?
tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate has a molecular weight of 568.76 g/mol, XLogP of 1.95, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-7-prop-2-enoyl-1,4,7,10-tetrazacyclododec-1-yl]acetate is sourced from PubChem (CID 58173682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).