methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate

C41H61N5O9S — CID 70413708

About methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate

methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate (PubChem CID 70413708) has the molecular formula C41H61N5O9S and a molecular weight of 800.03 g/mol. Its IUPAC name is methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate.

Molecular Properties

• Compound Name: methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate
• PubChem CID: 70413708
• Molecular Formula: C41H61N5O9S
• Molecular Weight: 800.03 g/mol
• Exact Mass: 799.42
• IUPAC Name: methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate
• SMILES: COC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(N)Cc1ccc(OC(=O)OCC(C)C)c(C(C)(C)C)c1
• InChI: InChI=1S/C41H61N5O9S/c1-27(2)26-54-40(52)55-34-18-17-29(22-30(34)41(3,4)5)23-31(42)37(49)46-32(19-21-56-7)38(50)44-25-35(47)45-33(24-28-14-10-8-11-15-28)39(51)43-20-13-9-12-16-36(48)53-6/h8,10-11,14-15,17-18,22,27,31-33H,9,12-13,16,19-21,23-26,42H2,1-7H3,(H,43,51)(H,44,50)(H,45,47)(H,46,49)/t31?,32-,33+/m1/s1
• InChIKey: VZLMCVZQFYBQMA-GGRPWLMJSA-N
• XLogP: 3.96
• TPSA: 204.25 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 23
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.03
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate?

The IUPAC name of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate (CID 70413708) is methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate.

What is the SMILES notation for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate?

The canonical SMILES for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate is COC(=O)CCCCCNC(=O)[C@H](Cc1ccccc1)NC(=O)CNC(=O)[C@@H](CCSC)NC(=O)C(N)Cc1ccc(OC(=O)OCC(C)C)c(C(C)(C)C)c1.

What is the InChIKey of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate?

The InChIKey is VZLMCVZQFYBQMA-GGRPWLMJSA-N. The full InChI is InChI=1S/C41H61N5O9S/c1-27(2)26-54-40(52)55-34-18-17-29(22-30(34)41(3,4)5)23-31(42)37(49)46-32(19-21-56-7)38(50)44-25-35(47)45-33(24-28-14-10-8-11-15-28)39(51)43-20-13-9-12-16-36(48)53-6/h8,10-11,14-15,17-18,22,27,31-33H,9,12-13,16,19-21,23-26,42H2,1-7H3,(H,43,51)(H,44,50)(H,45,47)(H,46,49)/t31?,32-,33+/m1/s1.

What are the key properties of methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate?

methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate has a molecular weight of 800.03 g/mol, XLogP of 3.96, 23 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 6-[[(2S)-2-[[2-[[(2R)-2-[[2-amino-3-[3-tert-butyl-4-(2-methylpropoxycarbonyloxy)phenyl]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]hexanoate is sourced from PubChem (CID 70413708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).