tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate

C37H61N3O9 — CID 58599817

IUPACtert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1ccc(CC2(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C37H61N3O9/c1-33(2,3)46-29(41)21-38-18-19-39(22-30(42)47-34(4,5)6)26-37(25-38,20-27-14-16-28(45-13)17-15-27)40(23-31(43)48-35(7,8)9)24-32(44)49-36(10,11)12/h14-17H,18-26H2,1-13H3
InChIKeyMEAAQDPQVCNMOK-UHFFFAOYSA-N
MW691.91 g/mol
LogP4.26
Rot. Bonds12

About tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate

tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate (PubChem CID 58599817) has the molecular formula C37H61N3O9 and a molecular weight of 691.91 g/mol. Its IUPAC name is tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate
PubChem CID58599817
Molecular FormulaC37H61N3O9
Molecular Weight691.91 g/mol
Exact Mass691.44
IUPAC Nametert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate
SMILESCOc1ccc(CC2(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2)cc1
InChIInChI=1S/C37H61N3O9/c1-33(2,3)46-29(41)21-38-18-19-39(22-30(42)47-34(4,5)6)26-37(25-38,20-27-14-16-28(45-13)17-15-27)40(23-31(43)48-35(7,8)9)24-32(44)49-36(10,11)12/h14-17H,18-26H2,1-13H3
InChIKeyMEAAQDPQVCNMOK-UHFFFAOYSA-N
XLogP4.26
TPSA124.15 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500691.91
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate?
The IUPAC name of tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate (CID 58599817) is tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate.
What is the SMILES notation for tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate?
The canonical SMILES for tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate is COc1ccc(CC2(N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CN(CC(=O)OC(C)(C)C)CCN(CC(=O)OC(C)(C)C)C2)cc1.
What is the InChIKey of tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate?
The InChIKey is MEAAQDPQVCNMOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H61N3O9/c1-33(2,3)46-29(41)21-38-18-19-39(22-30(42)47-34(4,5)6)26-37(25-38,20-27-14-16-28(45-13)17-15-27)40(23-31(43)48-35(7,8)9)24-32(44)49-36(10,11)12/h14-17H,18-26H2,1-13H3.
What are the key properties of tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate?
tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate has a molecular weight of 691.91 g/mol, XLogP of 4.26, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[6-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-6-[(4-methoxyphenyl)methyl]-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4-diazepan-1-yl]acetate is sourced from PubChem (CID 58599817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).