methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate

C46H71N5O12 — CID 3013654

About methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate (PubChem CID 3013654) has the molecular formula C46H71N5O12 and a molecular weight of 886.10 g/mol. Its IUPAC name is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate.

Molecular Properties

• Compound Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate
• PubChem CID: 3013654
• Molecular Formula: C46H71N5O12
• Molecular Weight: 886.10 g/mol
• Exact Mass: 885.51
• IUPAC Name: methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate
• SMILES: COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)[C@@H](C)O
• InChI: InChI=1S/C46H71N5O12/c1-26(2)22-35(42(55)51-40(29(7)8)46(59)61-11)47-43(56)39(28(5)6)49-37(53)14-12-20-62-33-18-16-31-17-19-34(25-32(31)24-33)63-21-13-15-38(54)50-41(30(9)52)44(57)48-36(23-27(3)4)45(58)60-10/h16-19,24-30,35-36,39-41,52H,12-15,20-23H2,1-11H3,(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,51,55)/t30-,35+,36+,39+,40+,41+/m1/s1
• InChIKey: JYHPUCFVOSETCS-BWLJVYSDSA-N
• XLogP: 3.71
• TPSA: 236.79 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 27
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	886.10
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate?

The IUPAC name of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate (CID 3013654) is methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate.

What is the SMILES notation for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate?

The canonical SMILES for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate is COC(=O)[C@H](CC(C)C)NC(=O)[C@@H](NC(=O)CCCOc1ccc2ccc(OCCCC(=O)N[C@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)OC)C(C)C)C(C)C)cc2c1)[C@@H](C)O.

What is the InChIKey of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate?

The InChIKey is JYHPUCFVOSETCS-BWLJVYSDSA-N. The full InChI is InChI=1S/C46H71N5O12/c1-26(2)22-35(42(55)51-40(29(7)8)46(59)61-11)47-43(56)39(28(5)6)49-37(53)14-12-20-62-33-18-16-31-17-19-34(25-32(31)24-33)63-21-13-15-38(54)50-41(30(9)52)44(57)48-36(23-27(3)4)45(58)60-10/h16-19,24-30,35-36,39-41,52H,12-15,20-23H2,1-11H3,(H,47,56)(H,48,57)(H,49,53)(H,50,54)(H,51,55)/t30-,35+,36+,39+,40+,41+/m1/s1.

What are the key properties of methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate?

methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate has a molecular weight of 886.10 g/mol, XLogP of 3.71, 27 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-2-[[(2S,3R)-3-hydroxy-2-[4-[7-[4-[[(2S)-1-[[(2S)-1-[[(2S)-1-methoxy-3-methyl-1-oxobutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4-oxobutoxy]naphthalen-2-yl]oxybutanoylamino]butanoyl]amino]-4-methylpentanoate is sourced from PubChem (CID 3013654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).