tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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

C50H83N7O15 — CID 59992849

About tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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 59992849) has the molecular formula C50H83N7O15 and a molecular weight of 1022.25 g/mol. Its IUPAC name is tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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: 59992849
• Molecular Formula: C50H83N7O15
• Molecular Weight: 1022.25 g/mol
• Exact Mass: 1021.59
• IUPAC Name: tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)[C@@H](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/C50H83N7O15/c1-17-19-32(41(62)46(67)51-26-38(61)69-24-18-2)53-44(65)35-25-31(70-48(8,9)10)27-57(35)47(68)40(29(5)6)56-45(66)39(28(3)4)55-43(64)34(21-23-37(60)72-50(14,15)16)54-42(63)33(52-30(7)58)20-22-36(59)71-49(11,12)13/h18,28-29,31-35,39-40H,2,17,19-27H2,1,3-16H3,(H,51,67)(H,52,58)(H,53,65)(H,54,63)(H,55,64)(H,56,66)/t31-,32?,33?,34?,35+,39+,40?/m1/s1
• InChIKey: MEMDOFGTGBQQBA-KMLCGDKYSA-N
• XLogP: 1.99
• TPSA: 300.11 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 27
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1022.25
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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 59992849) is tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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)[C@@H]1C[C@@H](OC(C)(C)C)CN1C(=O)C(NC(=O)[C@@H](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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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 MEMDOFGTGBQQBA-KMLCGDKYSA-N. The full InChI is InChI=1S/C50H83N7O15/c1-17-19-32(41(62)46(67)51-26-38(61)69-24-18-2)53-44(65)35-25-31(70-48(8,9)10)27-57(35)47(68)40(29(5)6)56-45(66)39(28(3)4)55-43(64)34(21-23-37(60)72-50(14,15)16)54-42(63)33(52-30(7)58)20-22-36(59)71-49(11,12)13/h18,28-29,31-35,39-40H,2,17,19-27H2,1,3-16H3,(H,51,67)(H,52,58)(H,53,65)(H,54,63)(H,55,64)(H,56,66)/t31-,32?,33?,34?,35+,39+,40?/m1/s1.

What are the key properties of tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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 1022.25 g/mol, XLogP of 1.99, 27 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-acetamido-5-[[1-[[(2S)-1-[[1-[(2S,4R)-2-[[1,2-dioxo-1-[(2-oxo-2-prop-2-enoxyethyl)amino]hexan-3-yl]carbamoyl]-4-[(2-methylpropan-2-yl)oxy]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 59992849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).