tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate

C65H116N10O17 — CID 118203744

About tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate

tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate (PubChem CID 118203744) has the molecular formula C65H116N10O17 and a molecular weight of 1309.70 g/mol. Its IUPAC name is tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate.

Molecular Properties

• Compound Name: tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
• PubChem CID: 118203744
• Molecular Formula: C65H116N10O17
• Molecular Weight: 1309.70 g/mol
• Exact Mass: 1308.85
• IUPAC Name: tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate
• SMILES: CCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCC)NC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(C)C)C(C)=O
• InChI: InChI=1S/C65H116N10O17/c1-19-22-25-30-43(41(6)76)70-57(84)45(32-27-24-21-3)73-58(85)46(33-28-29-36-67-61(88)92-65(16,17)18)72-56(83)44(31-26-23-20-2)69-49(77)39-68-55(82)48(38-52(80)91-64(13,14)15)74-60(87)53(40(4)5)75-59(86)47(34-35-50(78)89-62(7,8)9)71-54(81)42(66)37-51(79)90-63(10,11)12/h40,42-48,53H,19-39,66H2,1-18H3,(H,67,88)(H,68,82)(H,69,77)(H,70,84)(H,71,81)(H,72,83)(H,73,85)(H,74,87)(H,75,86)/t42-,43-,44-,45-,46-,47-,48-,53-/m0/s1
• InChIKey: AABGLIDBAUDNKU-KUCXNLHESA-N
• XLogP: 5.09
• TPSA: 393.12 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 18
• Rotatable Bonds: 42
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1309.70
LogP ≤ 5	5.09
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The IUPAC name of tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate (CID 118203744) is tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate.

What is the SMILES notation for tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The canonical SMILES for tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate is CCCCC[C@H](NC(=O)[C@H](CCCCC)NC(=O)[C@H](CCCCNC(=O)OC(C)(C)C)NC(=O)[C@H](CCCCC)NC(=O)CNC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)OC(C)(C)C)NC(=O)[C@@H](N)CC(=O)OC(C)(C)C)C(C)C)C(C)=O.

What is the InChIKey of tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

The InChIKey is AABGLIDBAUDNKU-KUCXNLHESA-N. The full InChI is InChI=1S/C65H116N10O17/c1-19-22-25-30-43(41(6)76)70-57(84)45(32-27-24-21-3)73-58(85)46(33-28-29-36-67-61(88)92-65(16,17)18)72-56(83)44(31-26-23-20-2)69-49(77)39-68-55(82)48(38-52(80)91-64(13,14)15)74-60(87)53(40(4)5)75-59(86)47(34-35-50(78)89-62(7,8)9)71-54(81)42(66)37-51(79)90-63(10,11)12/h40,42-48,53H,19-39,66H2,1-18H3,(H,67,88)(H,68,82)(H,69,77)(H,70,84)(H,71,81)(H,72,83)(H,73,85)(H,74,87)(H,75,86)/t42-,43-,44-,45-,46-,47-,48-,53-/m0/s1.

What are the key properties of tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate?

tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate has a molecular weight of 1309.70 g/mol, XLogP of 5.09, 42 rotatable bonds, 10 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (4S)-4-[[(2S)-2-amino-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[[(2S)-3-methyl-1-[[(2S)-4-[(2-methylpropan-2-yl)oxy]-1-[[2-[[(2S)-1-[[(2S)-6-[(2-methylpropan-2-yl)oxycarbonylamino]-1-oxo-1-[[(2S)-1-oxo-1-[[(3S)-2-oxooctan-3-yl]amino]heptan-2-yl]amino]hexan-2-yl]amino]-1-oxoheptan-2-yl]amino]-2-oxoethyl]amino]-1,4-dioxobutan-2-yl]amino]-1-oxobutan-2-yl]amino]-5-oxopentanoate is sourced from PubChem (CID 118203744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).