(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

C47H83N11O16S — CID 11672538

About (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (PubChem CID 11672538) has the molecular formula C47H83N11O16S and a molecular weight of 1090.31 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 11672538
• Molecular Formula: C47H83N11O16S
• Molecular Weight: 1090.31 g/mol
• Exact Mass: 1089.57
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)O
• InChI: InChI=1S/C47H83N11O16S/c1-22(2)18-27(49)39(65)56-33(21-75)44(70)51-28(12-10-11-17-48)40(66)50-26(9)38(64)57-36(24(5)6)45(71)53-29(13-15-34(60)61)41(67)52-30(14-16-35(62)63)42(68)58-37(25(7)8)46(72)55-32(20-59)43(69)54-31(47(73)74)19-23(3)4/h22-33,36-37,59,75H,10-21,48-49H2,1-9H3,(H,50,66)(H,51,70)(H,52,67)(H,53,71)(H,54,69)(H,55,72)(H,56,65)(H,57,64)(H,58,68)(H,60,61)(H,62,63)(H,73,74)/t26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1
• InChIKey: KDNKHJOZJMXTNW-PEWHJJENSA-N
• XLogP: -3.03
• TPSA: 446.07 Ų
• H-Bond Donors: 16
• H-Bond Acceptors: 16
• Rotatable Bonds: 37
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.31
LogP ≤ 5	-3.03
H-Bond Donors ≤ 5	16
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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid (CID 11672538) is (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is CC(C)C[C@H](NC(=O)[C@H](CO)NC(=O)[C@@H](NC(=O)[C@H](CCC(=O)O)NC(=O)[C@H](CCC(=O)O)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](CCCCN)NC(=O)[C@H](CS)NC(=O)[C@@H](N)CC(C)C)C(C)C)C(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

The InChIKey is KDNKHJOZJMXTNW-PEWHJJENSA-N. The full InChI is InChI=1S/C47H83N11O16S/c1-22(2)18-27(49)39(65)56-33(21-75)44(70)51-28(12-10-11-17-48)40(66)50-26(9)38(64)57-36(24(5)6)45(71)53-29(13-15-34(60)61)41(67)52-30(14-16-35(62)63)42(68)58-37(25(7)8)46(72)55-32(20-59)43(69)54-31(47(73)74)19-23(3)4/h22-33,36-37,59,75H,10-21,48-49H2,1-9H3,(H,50,66)(H,51,70)(H,52,67)(H,53,71)(H,54,69)(H,55,72)(H,56,65)(H,57,64)(H,58,68)(H,60,61)(H,62,63)(H,73,74)/t26-,27-,28-,29-,30-,31-,32-,33-,36-,37-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid has a molecular weight of 1090.31 g/mol, XLogP of -3.03, 37 rotatable bonds, 16 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)-2-[[(2S)-2-[[(2S)-2-[[(2S)-6-amino-2-[[(2R)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-sulfanylpropanoyl]amino]hexanoyl]amino]propanoyl]amino]-3-methylbutanoyl]amino]-4-carboxybutanoyl]amino]-4-carboxybutanoyl]amino]-3-methylbutanoyl]amino]-3-hydroxypropanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 11672538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).