(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

C40H75N9O10 — CID 56845755

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (PubChem CID 56845755) has the molecular formula C40H75N9O10 and a molecular weight of 842.09 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• PubChem CID: 56845755
• Molecular Formula: C40H75N9O10
• Molecular Weight: 842.09 g/mol
• Exact Mass: 841.56
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid
• SMILES: CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@H](C)O
• InChI: InChI=1S/C40H75N9O10/c1-13-23(10)31(48-33(51)24(11)43-35(53)28(42)20(4)5)38(56)49-32(25(12)50)39(57)47-30(22(8)9)37(55)45-27(18-19(2)3)34(52)46-29(21(6)7)36(54)44-26(40(58)59)16-14-15-17-41/h19-32,50H,13-18,41-42H2,1-12H3,(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,47,57)(H,48,51)(H,49,56)(H,58,59)/t23-,24-,25-,26-,27-,28+,29-,30+,31+,32+/m0/s1
• InChIKey: HTOHLCKNMRKYLK-ZRIVGFJOSA-N
• XLogP: -0.62
• TPSA: 313.27 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 27
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	842.09
LogP ≤ 5	-0.62
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid (CID 56845755) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is CC[C@H](C)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](N)C(C)C)C(=O)N[C@@H](C(=O)N[C@@H](C(=O)N[C@@H](CC(C)C)C(=O)N[C@H](C(=O)N[C@@H](CCCCN)C(=O)O)C(C)C)C(C)C)[C@H](C)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

The InChIKey is HTOHLCKNMRKYLK-ZRIVGFJOSA-N. The full InChI is InChI=1S/C40H75N9O10/c1-13-23(10)31(48-33(51)24(11)43-35(53)28(42)20(4)5)38(56)49-32(25(12)50)39(57)47-30(22(8)9)37(55)45-27(18-19(2)3)34(52)46-29(21(6)7)36(54)44-26(40(58)59)16-14-15-17-41/h19-32,50H,13-18,41-42H2,1-12H3,(H,43,53)(H,44,54)(H,45,55)(H,46,52)(H,47,57)(H,48,51)(H,49,56)(H,58,59)/t23-,24-,25-,26-,27-,28+,29-,30+,31+,32+/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid has a molecular weight of 842.09 g/mol, XLogP of -0.62, 27 rotatable bonds, 11 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2R,3S)-2-[[(2R,3S)-2-[[(2S)-2-[[(2R)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]-3-methylpentanoyl]amino]-3-hydroxybutanoyl]amino]-3-methylbutanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]hexanoic acid is sourced from PubChem (CID 56845755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).