tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate

C33H56N2O7 — CID 67707333

IUPACtert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate
SMILESCCCC(NCCC(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Oc1ccccc1
InChIInChI=1S/C33H56N2O7/c1-11-15-27(39-26-16-13-12-14-17-26)34-20-18-25(22-28(36)40-31(2,3)4)19-21-35(23-29(37)41-32(5,6)7)24-30(38)42-33(8,9)10/h12-14,16-17,25,27,34H,11,15,18-24H2,1-10H3
InChIKeyJXBXEIPNVQTCEU-UHFFFAOYSA-N
MW592.82 g/mol
LogP5.89
Rot. Bonds17

About tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate

tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate (PubChem CID 67707333) has the molecular formula C33H56N2O7 and a molecular weight of 592.82 g/mol. Its IUPAC name is tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate.

Molecular Properties

Compound Nametert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate
PubChem CID67707333
Molecular FormulaC33H56N2O7
Molecular Weight592.82 g/mol
Exact Mass592.41
IUPAC Nametert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate
SMILESCCCC(NCCC(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Oc1ccccc1
InChIInChI=1S/C33H56N2O7/c1-11-15-27(39-26-16-13-12-14-17-26)34-20-18-25(22-28(36)40-31(2,3)4)19-21-35(23-29(37)41-32(5,6)7)24-30(38)42-33(8,9)10/h12-14,16-17,25,27,34H,11,15,18-24H2,1-10H3
InChIKeyJXBXEIPNVQTCEU-UHFFFAOYSA-N
XLogP5.89
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.82
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate?
The IUPAC name of tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate (CID 67707333) is tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate.
What is the SMILES notation for tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate?
The canonical SMILES for tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate is CCCC(NCCC(CCN(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)Oc1ccccc1.
What is the InChIKey of tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate?
The InChIKey is JXBXEIPNVQTCEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H56N2O7/c1-11-15-27(39-26-16-13-12-14-17-26)34-20-18-25(22-28(36)40-31(2,3)4)19-21-35(23-29(37)41-32(5,6)7)24-30(38)42-33(8,9)10/h12-14,16-17,25,27,34H,11,15,18-24H2,1-10H3.
What are the key properties of tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate?
tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate has a molecular weight of 592.82 g/mol, XLogP of 5.89, 17 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]ethyl]-5-(1-phenoxybutylamino)pentanoate is sourced from PubChem (CID 67707333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).