methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

C66H90N10O18 — CID 100946573

About methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate

methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (PubChem CID 100946573) has the molecular formula C66H90N10O18 and a molecular weight of 1311.50 g/mol. Its IUPAC name is methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• PubChem CID: 100946573
• Molecular Formula: C66H90N10O18
• Molecular Weight: 1311.50 g/mol
• Exact Mass: 1310.64
• IUPAC Name: methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate
• SMILES: COC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)C(C)O)cc2c1)C(C)O
• InChI: InChI=1S/C66H90N10O18/c1-37(2)29-47(59(83)69-49(35-53(67)79)61(85)73-51(65(89)91-7)31-41-17-11-9-12-18-41)71-63(87)57(39(5)77)75-55(81)21-15-27-93-45-25-23-43-24-26-46(34-44(43)33-45)94-28-16-22-56(82)76-58(40(6)78)64(88)72-48(30-38(3)4)60(84)70-50(36-54(68)80)62(86)74-52(66(90)92-8)32-42-19-13-10-14-20-42/h9-14,17-20,23-26,33-34,37-40,47-52,57-58,77-78H,15-16,21-22,27-32,35-36H2,1-8H3,(H2,67,79)(H2,68,80)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t39?,40?,47?,48?,49?,50?,51-,52-,57?,58?/m0/s1
• InChIKey: OJAMQELHKWDHFU-ZBWMECTPSA-N
• XLogP: 0.47
• TPSA: 430.50 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 18
• Rotatable Bonds: 40
• Heavy Atoms: 94
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1311.50
LogP ≤ 5	0.47
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The IUPAC name of methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate (CID 100946573) is methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate.

What is the SMILES notation for methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The canonical SMILES for methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is COC(=O)[C@H](Cc1ccccc1)NC(=O)C(CC(N)=O)NC(=O)C(CC(C)C)NC(=O)C(NC(=O)CCCOc1ccc2ccc(OCCCC(=O)NC(C(=O)NC(CC(C)C)C(=O)NC(CC(N)=O)C(=O)N[C@@H](Cc3ccccc3)C(=O)OC)C(C)O)cc2c1)C(C)O.

What is the InChIKey of methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

The InChIKey is OJAMQELHKWDHFU-ZBWMECTPSA-N. The full InChI is InChI=1S/C66H90N10O18/c1-37(2)29-47(59(83)69-49(35-53(67)79)61(85)73-51(65(89)91-7)31-41-17-11-9-12-18-41)71-63(87)57(39(5)77)75-55(81)21-15-27-93-45-25-23-43-24-26-46(34-44(43)33-45)94-28-16-22-56(82)76-58(40(6)78)64(88)72-48(30-38(3)4)60(84)70-50(36-54(68)80)62(86)74-52(66(90)92-8)32-42-19-13-10-14-20-42/h9-14,17-20,23-26,33-34,37-40,47-52,57-58,77-78H,15-16,21-22,27-32,35-36H2,1-8H3,(H2,67,79)(H2,68,80)(H,69,83)(H,70,84)(H,71,87)(H,72,88)(H,73,85)(H,74,86)(H,75,81)(H,76,82)/t39?,40?,47?,48?,49?,50?,51-,52-,57?,58?/m0/s1.

What are the key properties of methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate?

methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate has a molecular weight of 1311.50 g/mol, XLogP of 0.47, 40 rotatable bonds, 12 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[4-amino-2-[[2-[[2-[4-[7-[4-[[1-[[1-[[4-amino-1-[[(2S)-1-methoxy-1-oxo-3-phenylpropan-2-yl]amino]-1,4-dioxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-hydroxy-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]-3-hydroxybutanoyl]amino]-4-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoate is sourced from PubChem (CID 100946573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).