tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

C43H71N7O12 — CID 23521159

About tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate

tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (PubChem CID 23521159) has the molecular formula C43H71N7O12 and a molecular weight of 878.08 g/mol. Its IUPAC name is tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 23521159
• Molecular Formula: C43H71N7O12
• Molecular Weight: 878.08 g/mol
• Exact Mass: 877.52
• IUPAC Name: tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate
• SMILES: C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C
• InChI: InChI=1S/C43H71N7O12/c1-14-16-27(35(54)40(59)44-22-15-2)46-38(57)30-21-23-50(30)41(60)34(25(5)6)49-39(58)33(24(3)4)48-37(56)29(18-20-32(53)62-43(11,12)13)47-36(55)28(45-26(7)51)17-19-31(52)61-42(8,9)10/h15,24-25,27-30,33-34H,2,14,16-23H2,1,3-13H3,(H,44,59)(H,45,51)(H,46,57)(H,47,55)(H,48,56)(H,49,58)
• InChIKey: GJJWRVXHIQYTMM-UHFFFAOYSA-N
• XLogP: 1.26
• TPSA: 264.58 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 24
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	878.08
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate (CID 23521159) is tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is C=CCNC(=O)C(=O)C(CCC)NC(=O)C1CCN1C(=O)C(NC(=O)C(NC(=O)C(CCC(=O)OC(C)(C)C)NC(=O)C(CCC(=O)OC(C)(C)C)NC(C)=O)C(C)C)C(C)C.

What is the InChIKey of tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

The InChIKey is GJJWRVXHIQYTMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H71N7O12/c1-14-16-27(35(54)40(59)44-22-15-2)46-38(57)30-21-23-50(30)41(60)34(25(5)6)49-39(58)33(24(3)4)48-37(56)29(18-20-32(53)62-43(11,12)13)47-36(55)28(45-26(7)51)17-19-31(52)61-42(8,9)10/h15,24-25,27-30,33-34H,2,14,16-23H2,1,3-13H3,(H,44,59)(H,45,51)(H,46,57)(H,47,55)(H,48,56)(H,49,58).

What are the key properties of tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate?

tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate has a molecular weight of 878.08 g/mol, XLogP of 1.26, 24 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-(prop-2-enylamino)hexan-3-yl]carbamoyl]azetidin-1-yl]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-5-[(2-methylpropan-2-yl)oxy]-1,5-dioxopentan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 23521159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).