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

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 Name: 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
• Molecular Formula: C34H56N4O9S2
• Molecular Weight: 728.98 g/mol
• Exact Mass: 728.35
• IUPAC Name: 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
• SMILES: 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
• InChI: 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)
• InChIKey: QFEITIUUOPCRSB-UHFFFAOYSA-N
• XLogP: 4.28
• TPSA: 153.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.98
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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'}

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).