(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

C33H48N8O14S — CID 46195741

About (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (PubChem CID 46195741) has the molecular formula C33H48N8O14S and a molecular weight of 812.86 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• PubChem CID: 46195741
• Molecular Formula: C33H48N8O14S
• Molecular Weight: 812.86 g/mol
• Exact Mass: 812.30
• IUPAC Name: (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid
• SMILES: CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O
• InChI: InChI=1S/C33H48N8O14S/c1-15(2)9-18(34)28(49)39-20(10-16-3-5-17(42)6-4-16)29(50)36-13-25(44)37-21(11-24(35)43)30(51)40-22(12-27(47)48)31(52)41-23(14-56)32(53)38-19(33(54)55)7-8-26(45)46/h3-6,15,18-23,42,56H,7-14,34H2,1-2H3,(H2,35,43)(H,36,50)(H,37,44)(H,38,53)(H,39,49)(H,40,51)(H,41,52)(H,45,46)(H,47,48)(H,54,55)/t18-,19-,20-,21-,22-,23-/m0/s1
• InChIKey: IQBYDDORBRXHTK-LLINQDLYSA-N
• XLogP: -3.92
• TPSA: 375.84 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 13
• Rotatable Bonds: 25
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	812.86
LogP ≤ 5	-3.92
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid (CID 46195741) is (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is CC(C)C[C@H](N)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)NCC(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](CC(=O)O)C(=O)N[C@@H](CS)C(=O)N[C@@H](CCC(=O)O)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

The InChIKey is IQBYDDORBRXHTK-LLINQDLYSA-N. The full InChI is InChI=1S/C33H48N8O14S/c1-15(2)9-18(34)28(49)39-20(10-16-3-5-17(42)6-4-16)29(50)36-13-25(44)37-21(11-24(35)43)30(51)40-22(12-27(47)48)31(52)41-23(14-56)32(53)38-19(33(54)55)7-8-26(45)46/h3-6,15,18-23,42,56H,7-14,34H2,1-2H3,(H2,35,43)(H,36,50)(H,37,44)(H,38,53)(H,39,49)(H,40,51)(H,41,52)(H,45,46)(H,47,48)(H,54,55)/t18-,19-,20-,21-,22-,23-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid?

(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid has a molecular weight of 812.86 g/mol, XLogP of -3.92, 25 rotatable bonds, 13 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-4-amino-2-[[2-[[(2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]acetyl]amino]-4-oxobutanoyl]amino]-3-carboxypropanoyl]amino]-3-sulfanylpropanoyl]amino]pentanedioic acid is sourced from PubChem (CID 46195741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).