(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

C58H92N16O18S6 — CID 102057693

About (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (PubChem CID 102057693) has the molecular formula C58H92N16O18S6 and a molecular weight of 1493.87 g/mol. Its IUPAC name is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• PubChem CID: 102057693
• Molecular Formula: C58H92N16O18S6
• Molecular Weight: 1493.87 g/mol
• Exact Mass: 1492.51
• IUPAC Name: (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O
• InChI: InChI=1S/C58H92N16O18S6/c1-26(2)15-33(66-48(81)32(12-13-43(60)76)65-53(86)39(23-96)70-47(80)31(59)20-93)49(82)72-41(25-98)55(88)73-40(24-97)54(87)68-35(18-44(61)77)57(90)74-14-6-7-42(74)56(89)67-34(16-27(3)4)50(83)71-38(22-95)51(84)63-28(5)46(79)62-19-45(78)64-37(21-94)52(85)69-36(58(91)92)17-29-8-10-30(75)11-9-29/h8-11,26-28,31-42,75,93-98H,6-7,12-25,59H2,1-5H3,(H2,60,76)(H2,61,77)(H,62,79)(H,63,84)(H,64,78)(H,65,86)(H,66,81)(H,67,89)(H,68,87)(H,69,85)(H,70,80)(H,71,83)(H,72,82)(H,73,88)(H,91,92)/t28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1
• InChIKey: QLQHGYQOOZIQBW-RZJZLNRBSA-N
• XLogP: -6.38
• TPSA: 539.24 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 24
• Rotatable Bonds: 43
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1493.87
LogP ≤ 5	-6.38
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	24

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-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The IUPAC name of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid (CID 102057693) is (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid.

What is the SMILES notation for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The canonical SMILES for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CS)C(=O)N[C@@H](CC(N)=O)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CS)C(=O)N[C@@H](C)C(=O)NCC(=O)N[C@@H](CS)C(=O)N[C@@H](Cc1ccc(O)cc1)C(=O)O.

What is the InChIKey of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

The InChIKey is QLQHGYQOOZIQBW-RZJZLNRBSA-N. The full InChI is InChI=1S/C58H92N16O18S6/c1-26(2)15-33(66-48(81)32(12-13-43(60)76)65-53(86)39(23-96)70-47(80)31(59)20-93)49(82)72-41(25-98)55(88)73-40(24-97)54(87)68-35(18-44(61)77)57(90)74-14-6-7-42(74)56(89)67-34(16-27(3)4)50(83)71-38(22-95)51(84)63-28(5)46(79)62-19-45(78)64-37(21-94)52(85)69-36(58(91)92)17-29-8-10-30(75)11-9-29/h8-11,26-28,31-42,75,93-98H,6-7,12-25,59H2,1-5H3,(H2,60,76)(H2,61,77)(H,62,79)(H,63,84)(H,64,78)(H,65,86)(H,66,81)(H,67,89)(H,68,87)(H,69,85)(H,70,80)(H,71,83)(H,72,82)(H,73,88)(H,91,92)/t28-,31-,32-,33-,34-,35-,36-,37-,38-,39-,40-,41-,42-/m0/s1.

What are the key properties of (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid?

(2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid has a molecular weight of 1493.87 g/mol, XLogP of -6.38, 43 rotatable bonds, 23 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2R)-2-[[2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-1-[(2S)-4-amino-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-5-amino-2-[[(2R)-2-[[(2R)-2-amino-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]-3-sulfanylpropanoyl]amino]-4-oxobutanoyl]pyrrolidine-2-carbonyl]amino]-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]propanoyl]amino]acetyl]amino]-3-sulfanylpropanoyl]amino]-3-(4-hydroxyphenyl)propanoic acid is sourced from PubChem (CID 102057693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).