2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

C61H76N10O16S2 — CID 75034309

About 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (PubChem CID 75034309) has the molecular formula C61H76N10O16S2 and a molecular weight of 1269.47 g/mol. Its IUPAC name is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• PubChem CID: 75034309
• Molecular Formula: C61H76N10O16S2
• Molecular Weight: 1269.47 g/mol
• Exact Mass: 1268.49
• IUPAC Name: 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid
• SMILES: CCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O
• InChI: InChI=1S/C61H76N10O16S2/c1-4-33(2)52(62)60(85)64-42(24-25-89-3)53(78)66-44(26-34-10-6-5-7-11-34)55(80)69-47(29-37-31-63-41-13-9-8-12-40(37)41)57(82)67-46(28-36-16-20-39(73)21-17-36)56(81)70-48(30-51(76)77)58(83)71-49(32-88)59(84)68-45(27-35-14-18-38(72)19-15-35)54(79)65-43(61(86)87)22-23-50(74)75/h5-21,31,33,42-49,52,63,72-73,88H,4,22-30,32,62H2,1-3H3,(H,64,85)(H,65,79)(H,66,78)(H,67,82)(H,68,84)(H,69,80)(H,70,81)(H,71,83)(H,74,75)(H,76,77)(H,86,87)
• InChIKey: FUZJSAWOVFPVQD-UHFFFAOYSA-N
• XLogP: 1.21
• TPSA: 426.97 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 36
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1269.47
LogP ≤ 5	1.21
H-Bond Donors ≤ 5	16
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

The IUPAC name of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid (CID 75034309) is 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid.

What is the SMILES notation for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

The canonical SMILES for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is CCC(C)C(N)C(=O)NC(CCSC)C(=O)NC(Cc1ccccc1)C(=O)NC(Cc1c[nH]c2ccccc12)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CC(=O)O)C(=O)NC(CS)C(=O)NC(Cc1ccc(O)cc1)C(=O)NC(CCC(=O)O)C(=O)O.

What is the InChIKey of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

The InChIKey is FUZJSAWOVFPVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H76N10O16S2/c1-4-33(2)52(62)60(85)64-42(24-25-89-3)53(78)66-44(26-34-10-6-5-7-11-34)55(80)69-47(29-37-31-63-41-13-9-8-12-40(37)41)57(82)67-46(28-36-16-20-39(73)21-17-36)56(81)70-48(30-51(76)77)58(83)71-49(32-88)59(84)68-45(27-35-14-18-38(72)19-15-35)54(79)65-43(61(86)87)22-23-50(74)75/h5-21,31,33,42-49,52,63,72-73,88H,4,22-30,32,62H2,1-3H3,(H,64,85)(H,65,79)(H,66,78)(H,67,82)(H,68,84)(H,69,80)(H,70,81)(H,71,83)(H,74,75)(H,76,77)(H,86,87).

What are the key properties of 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid?

2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid has a molecular weight of 1269.47 g/mol, XLogP of 1.21, 36 rotatable bonds, 16 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-[[2-[[2-[[2-[[2-[[2-[[2-[(2-amino-3-methylpentanoyl)amino]-4-methylsulfanylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]pentanedioic acid is sourced from PubChem (CID 75034309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).