tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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

C46H73N7O14 — CID 23521175

About tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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 23521175) has the molecular formula C46H73N7O14 and a molecular weight of 948.12 g/mol. Its IUPAC name is tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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: 23521175
• Molecular Formula: C46H73N7O14
• Molecular Weight: 948.12 g/mol
• Exact Mass: 947.52
• IUPAC Name: tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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#CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=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/C46H73N7O14/c1-14-17-29(38(58)43(63)47-25-35(57)65-24-15-2)49-41(61)32-18-16-23-53(32)44(64)37(27(5)6)52-42(62)36(26(3)4)51-40(60)31(20-22-34(56)67-46(11,12)13)50-39(59)30(48-28(7)54)19-21-33(55)66-45(8,9)10/h2,26-27,29-32,36-37H,14,16-25H2,1,3-13H3,(H,47,63)(H,48,54)(H,49,61)(H,50,59)(H,51,60)(H,52,62)
• InChIKey: KYFTTYKNFVLQPR-UHFFFAOYSA-N
• XLogP: 0.64
• TPSA: 290.88 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 25
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	948.12
LogP ≤ 5	0.64
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', '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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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 23521175) is tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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#CCOC(=O)CNC(=O)C(=O)C(CCC)NC(=O)C1CCCN1C(=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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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 KYFTTYKNFVLQPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H73N7O14/c1-14-17-29(38(58)43(63)47-25-35(57)65-24-15-2)49-41(61)32-18-16-23-53(32)44(64)37(27(5)6)52-42(62)36(26(3)4)51-40(60)31(20-22-34(56)67-46(11,12)13)50-39(59)30(48-28(7)54)19-21-33(55)66-45(8,9)10/h2,26-27,29-32,36-37H,14,16-25H2,1,3-13H3,(H,47,63)(H,48,54)(H,49,61)(H,50,59)(H,51,60)(H,52,62).

What are the key properties of tert-butyl 4-acetamido-5-[[1-[[1-[[1-[2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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 948.12 g/mol, XLogP of 0.64, 25 rotatable bonds, 6 hydrogen bond donors, and 14 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-[(2-oxo-2-prop-2-ynoxyethyl)amino]hexan-3-yl]carbamoyl]pyrrolidin-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 23521175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).