[3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate

C81H127N15O25 — CID 59065074

About [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate

[3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate (PubChem CID 59065074) has the molecular formula C81H127N15O25 and a molecular weight of 1710.99 g/mol. Its IUPAC name is [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate.

Molecular Properties

• Compound Name: [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate
• PubChem CID: 59065074
• Molecular Formula: C81H127N15O25
• Molecular Weight: 1710.99 g/mol
• Exact Mass: 1709.91
• IUPAC Name: [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate
• SMILES: C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(CCCNC)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)NC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC)C(C)OC(=O)C(C)C(C)CC
• InChI: InChI=1S/C81H127N15O25/c1-17-20-21-22-23-24-25-32-62(98)88-56(37-51-42-83-53-30-27-26-29-52(51)53)74(109)92-57(38-63(99)96-81(9,10)11)75(110)94-60(41-68(104)119-16)76(111)95-69(50(8)121-79(114)48(6)46(4)19-3)78(113)85-44-64(100)87-54(31-28-35-82-12)72(107)93-59(40-67(103)118-15)73(108)86-49(7)70(105)91-58(39-66(102)117-14)71(106)84-43-65(101)89-61(45-116-13)77(112)90-55(34-33-47(5)97)80(115)120-36-18-2/h18,26-27,29-30,42,46,48-50,54-61,69,82-83H,2,17,19-25,28,31-41,43-45H2,1,3-16H3,(H,84,106)(H,85,113)(H,86,108)(H,87,100)(H,88,98)(H,89,101)(H,90,112)(H,91,105)(H,92,109)(H,93,107)(H,94,110)(H,95,111)(H,96,99)
• InChIKey: YZMUQHNBRKJDIJ-UHFFFAOYSA-N
• XLogP: -0.70
• TPSA: 563.92 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 26
• Rotatable Bonds: 58
• Heavy Atoms: 121
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1710.99
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	26

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate?

The IUPAC name of [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate (CID 59065074) is [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate.

What is the SMILES notation for [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate?

The canonical SMILES for [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate is C=CCOC(=O)C(CCC(C)=O)NC(=O)C(COC)NC(=O)CNC(=O)C(CC(=O)OC)NC(=O)C(C)NC(=O)C(CC(=O)OC)NC(=O)C(CCCNC)NC(=O)CNC(=O)C(NC(=O)C(CC(=O)OC)NC(=O)C(CC(=O)NC(C)(C)C)NC(=O)C(Cc1c[nH]c2ccccc12)NC(=O)CCCCCCCCC)C(C)OC(=O)C(C)C(C)CC.

What is the InChIKey of [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate?

The InChIKey is YZMUQHNBRKJDIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C81H127N15O25/c1-17-20-21-22-23-24-25-32-62(98)88-56(37-51-42-83-53-30-27-26-29-52(51)53)74(109)92-57(38-63(99)96-81(9,10)11)75(110)94-60(41-68(104)119-16)76(111)95-69(50(8)121-79(114)48(6)46(4)19-3)78(113)85-44-64(100)87-54(31-28-35-82-12)72(107)93-59(40-67(103)118-15)73(108)86-49(7)70(105)91-58(39-66(102)117-14)71(106)84-43-65(101)89-61(45-116-13)77(112)90-55(34-33-47(5)97)80(115)120-36-18-2/h18,26-27,29-30,42,46,48-50,54-61,69,82-83H,2,17,19-25,28,31-41,43-45H2,1,3-16H3,(H,84,106)(H,85,113)(H,86,108)(H,87,100)(H,88,98)(H,89,101)(H,90,112)(H,91,105)(H,92,109)(H,93,107)(H,94,110)(H,95,111)(H,96,99).

What are the key properties of [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate?

[3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate has a molecular weight of 1710.99 g/mol, XLogP of -0.70, 58 rotatable bonds, 15 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for [3-[[2-[[4-(tert-butylamino)-2-[[2-(decanoylamino)-3-(1H-indol-3-yl)propanoyl]amino]-4-oxobutanoyl]amino]-4-methoxy-4-oxobutanoyl]amino]-4-[[2-[[1-[[1-[[1-[[1-[[2-[[1-[(1,5-dioxo-1-prop-2-enoxyhexan-2-yl)amino]-3-methoxy-1-oxopropan-2-yl]amino]-2-oxoethyl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-4-methoxy-1,4-dioxobutan-2-yl]amino]-5-(methylamino)-1-oxopentan-2-yl]amino]-2-oxoethyl]amino]-4-oxobutan-2-yl] 2,3-dimethylpentanoate is sourced from PubChem (CID 59065074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).