tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

C34H56N4O9S2 — CID 10485083

IUPACtert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H56N4O9S2/c1-31(2,3)44-26(39)20-37(21-27(40)45-32(4,5)6)19-24(30(43)36-17-18-48-49-25-15-13-14-16-35-25)38(22-28(41)46-33(7,8)9)23-29(42)47-34(10,11)12/h13-16,24H,17-23H2,1-12H3,(H,36,43)
InChIKeyQFEITIUUOPCRSB-UHFFFAOYSA-N
MW728.98 g/mol
LogP4.28
Rot. Bonds17

About tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate

tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (PubChem CID 10485083) has the molecular formula C34H56N4O9S2 and a molecular weight of 728.98 g/mol. Its IUPAC name is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
PubChem CID10485083
Molecular FormulaC34H56N4O9S2
Molecular Weight728.98 g/mol
Exact Mass728.35
IUPAC Nametert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate
SMILESCC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C
InChIInChI=1S/C34H56N4O9S2/c1-31(2,3)44-26(39)20-37(21-27(40)45-32(4,5)6)19-24(30(43)36-17-18-48-49-25-15-13-14-16-35-25)38(22-28(41)46-33(7,8)9)23-29(42)47-34(10,11)12/h13-16,24H,17-23H2,1-12H3,(H,36,43)
InChIKeyQFEITIUUOPCRSB-UHFFFAOYSA-N
XLogP4.28
TPSA153.67 Ų
H-Bond Donors1
H-Bond Acceptors14
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.98
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate (CID 10485083) is tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is CC(C)(C)OC(=O)CN(CC(=O)OC(C)(C)C)CC(C(=O)NCCSSc1ccccn1)N(CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
The InChIKey is QFEITIUUOPCRSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H56N4O9S2/c1-31(2,3)44-26(39)20-37(21-27(40)45-32(4,5)6)19-24(30(43)36-17-18-48-49-25-15-13-14-16-35-25)38(22-28(41)46-33(7,8)9)23-29(42)47-34(10,11)12/h13-16,24H,17-23H2,1-12H3,(H,36,43).
What are the key properties of tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate?
tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate has a molecular weight of 728.98 g/mol, XLogP of 4.28, 17 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[2-[bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]-3-oxo-3-[2-(pyridin-2-yldisulfanyl)ethylamino]propyl]-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]amino]acetate is sourced from PubChem (CID 10485083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).