(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

C40H68N12O13 — CID 175618585

About (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid

(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (PubChem CID 175618585) has the molecular formula C40H68N12O13 and a molecular weight of 925.05 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• PubChem CID: 175618585
• Molecular Formula: C40H68N12O13
• Molecular Weight: 925.05 g/mol
• Exact Mass: 924.50
• IUPAC Name: (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid
• SMILES: CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O
• InChI: InChI=1S/C40H68N12O13/c1-20(2)15-28(51-37(61)25(11-12-30(42)54)49-31(55)18-44-36(60)27-16-24(53)17-43-27)38(62)48-23(5)35(59)47-22(4)34(58)46-21(3)33(57)45-19-32(56)52-14-8-10-29(52)39(63)50-26(40(64)65)9-6-7-13-41/h20-29,43,53H,6-19,41H2,1-5H3,(H2,42,54)(H,44,60)(H,45,57)(H,46,58)(H,47,59)(H,48,62)(H,49,55)(H,50,63)(H,51,61)(H,64,65)/t21-,22-,23-,24+,25-,26-,27-,28-,29-/m0/s1
• InChIKey: IJOJFSMLKVCOIN-ZYLYUPBJSA-N
• XLogP: -5.57
• TPSA: 391.78 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 27
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	925.05
LogP ≤ 5	-5.57
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

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)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The IUPAC name of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid (CID 175618585) is (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is CC(C)C[C@H](NC(=O)[C@H](CCC(N)=O)NC(=O)CNC(=O)[C@@H]1C[C@@H](O)CN1)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)N[C@@H](C)C(=O)NCC(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCCN)C(=O)O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

The InChIKey is IJOJFSMLKVCOIN-ZYLYUPBJSA-N. The full InChI is InChI=1S/C40H68N12O13/c1-20(2)15-28(51-37(61)25(11-12-30(42)54)49-31(55)18-44-36(60)27-16-24(53)17-43-27)38(62)48-23(5)35(59)47-22(4)34(58)46-21(3)33(57)45-19-32(56)52-14-8-10-29(52)39(63)50-26(40(64)65)9-6-7-13-41/h20-29,43,53H,6-19,41H2,1-5H3,(H2,42,54)(H,44,60)(H,45,57)(H,46,58)(H,47,59)(H,48,62)(H,49,55)(H,50,63)(H,51,61)(H,64,65)/t21-,22-,23-,24+,25-,26-,27-,28-,29-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid?

(2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid has a molecular weight of 925.05 g/mol, XLogP of -5.57, 27 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-1-[2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-5-amino-2-[[2-[[(2S,4R)-4-hydroxypyrrolidine-2-carbonyl]amino]acetyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]propanoyl]amino]propanoyl]amino]acetyl]pyrrolidine-2-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 175618585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).