(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C40H64N10O12S2 — CID 59562011

About (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 59562011) has the molecular formula C40H64N10O12S2 and a molecular weight of 941.14 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 59562011
• Molecular Formula: C40H64N10O12S2
• Molecular Weight: 941.14 g/mol
• Exact Mass: 940.41
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: COCCOCCn1cc(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)nn1
• InChI: InChI=1S/C40H64N10O12S2/c1-24(2)18-30(40(59)60)44-37(56)31(21-51)45-36(55)29(19-25-7-10-27(52)11-8-25)43-38(57)32(22-63)47-39(58)33(23-64)46-35(54)28(6-4-5-13-41)42-34(53)12-9-26-20-50(49-48-26)14-15-62-17-16-61-3/h7-8,10-11,20,24,28-33,51-52,63-64H,4-6,9,12-19,21-23,41H2,1-3H3,(H,42,53)(H,43,57)(H,44,56)(H,45,55)(H,46,54)(H,47,58)(H,59,60)/t28-,29+,30-,31-,32-,33-/m0/s1
• InChIKey: CULBKAQERFNYJY-ACQYNFKHSA-N
• XLogP: -2.16
• TPSA: 327.55 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 17
• Rotatable Bonds: 32
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	941.14
LogP ≤ 5	-2.16
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 59562011) is (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is COCCOCCn1cc(CCC(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@H](Cc2ccc(O)cc2)C(=O)N[C@@H](CO)C(=O)N[C@@H](CC(C)C)C(=O)O)nn1.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CULBKAQERFNYJY-ACQYNFKHSA-N. The full InChI is InChI=1S/C40H64N10O12S2/c1-24(2)18-30(40(59)60)44-37(56)31(21-51)45-36(55)29(19-25-7-10-27(52)11-8-25)43-38(57)32(22-63)47-39(58)33(23-64)46-35(54)28(6-4-5-13-41)42-34(53)12-9-26-20-50(49-48-26)14-15-62-17-16-61-3/h7-8,10-11,20,24,28-33,51-52,63-64H,4-6,9,12-19,21-23,41H2,1-3H3,(H,42,53)(H,43,57)(H,44,56)(H,45,55)(H,46,54)(H,47,58)(H,59,60)/t28-,29+,30-,31-,32-,33-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 941.14 g/mol, XLogP of -2.16, 32 rotatable bonds, 12 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2R)-2-[[(2S)-6-amino-2-[3-[1-[2-(2-methoxyethoxy)ethyl]triazol-4-yl]propanoylamino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 59562011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).