(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

C53H92N12O12S2 — CID 166633551

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (PubChem CID 166633551) has the molecular formula C53H92N12O12S2 and a molecular weight of 1153.52 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 166633551
• Molecular Formula: C53H92N12O12S2
• Molecular Weight: 1153.52 g/mol
• Exact Mass: 1152.64
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid
• SMILES: CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C53H92N12O12S2/c1-29(2)25-38(48(71)62-40(53(76)77)26-30(3)4)60-49(72)39(27-34-17-11-10-12-18-34)61-50(73)41(28-78)63-46(69)36(20-14-16-23-55)59-47(70)37(21-24-79-9)58-44(67)32(7)57-52(75)43(33(8)66)65-51(74)42(31(5)6)64-45(68)35(56)19-13-15-22-54/h10-12,17-18,29-33,35-43,66,78H,13-16,19-28,54-56H2,1-9H3,(H,57,75)(H,58,67)(H,59,70)(H,60,72)(H,61,73)(H,62,71)(H,63,69)(H,64,68)(H,65,74)(H,76,77)/t32-,33+,35-,36-,37-,38-,39-,40-,41+,42-,43-/m0/s1
• InChIKey: AHAGAOGSWVCIRW-CUJOUTNJSA-N
• XLogP: -0.91
• TPSA: 397.49 Ų
• H-Bond Donors: 15
• H-Bond Acceptors: 16
• Rotatable Bonds: 39
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1153.52
LogP ≤ 5	-0.91
H-Bond Donors ≤ 5	15
H-Bond Acceptors ≤ 10	16

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-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid (CID 166633551) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is CSCC[C@H](NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H](NC(=O)[C@@H](N)CCCCN)C(C)C)[C@@H](C)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@H](CS)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CC(C)C)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

The InChIKey is AHAGAOGSWVCIRW-CUJOUTNJSA-N. The full InChI is InChI=1S/C53H92N12O12S2/c1-29(2)25-38(48(71)62-40(53(76)77)26-30(3)4)60-49(72)39(27-34-17-11-10-12-18-34)61-50(73)41(28-78)63-46(69)36(20-14-16-23-55)59-47(70)37(21-24-79-9)58-44(67)32(7)57-52(75)43(33(8)66)65-51(74)42(31(5)6)64-45(68)35(56)19-13-15-22-54/h10-12,17-18,29-33,35-43,66,78H,13-16,19-28,54-56H2,1-9H3,(H,57,75)(H,58,67)(H,59,70)(H,60,72)(H,61,73)(H,62,71)(H,63,69)(H,64,68)(H,65,74)(H,76,77)/t32-,33+,35-,36-,37-,38-,39-,40-,41+,42-,43-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1153.52 g/mol, XLogP of -0.91, 39 rotatable bonds, 15 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2,6-diaminohexanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-4-methylsulfanylbutanoyl]amino]hexanoyl]amino]-3-sulfanylpropanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 166633551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).