(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

C41H66N10O14 — CID 100957481

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (PubChem CID 100957481) has the molecular formula C41H66N10O14 and a molecular weight of 923.03 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• PubChem CID: 100957481
• Molecular Formula: C41H66N10O14
• Molecular Weight: 923.03 g/mol
• Exact Mass: 922.48
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
• SMILES: CC[C@H](C)[C@H](NC(=O)CN(O)C(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O
• InChI: InChI=1S/C41H66N10O14/c1-5-23(4)34(50-32(54)20-51(65)40(62)25(43)21-52)39(61)48-29(19-31(44)53)38(60)47-28(18-24-11-7-6-8-12-24)37(59)46-27(14-15-33(55)56)36(58)45-26(13-9-10-16-42)35(57)49-30(41(63)64)17-22(2)3/h6-8,11-12,22-23,25-30,34,52,65H,5,9-10,13-21,42-43H2,1-4H3,(H2,44,53)(H,45,58)(H,46,59)(H,47,60)(H,48,61)(H,49,57)(H,50,54)(H,55,56)(H,63,64)/t23-,25-,26-,27-,28-,29-,30-,34-/m0/s1
• InChIKey: CUGHTLLXXKNJMJ-FFPJKIIQSA-N
• XLogP: -3.28
• TPSA: 405.10 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 14
• Rotatable Bonds: 31
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	923.03
LogP ≤ 5	-3.28
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid (CID 100957481) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is CC[C@H](C)[C@H](NC(=O)CN(O)C(=O)[C@@H](N)CO)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](CC(C)C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

The InChIKey is CUGHTLLXXKNJMJ-FFPJKIIQSA-N. The full InChI is InChI=1S/C41H66N10O14/c1-5-23(4)34(50-32(54)20-51(65)40(62)25(43)21-52)39(61)48-29(19-31(44)53)38(60)47-28(18-24-11-7-6-8-12-24)37(59)46-27(14-15-33(55)56)36(58)45-26(13-9-10-16-42)35(57)49-30(41(63)64)17-22(2)3/h6-8,11-12,22-23,25-30,34,52,65H,5,9-10,13-21,42-43H2,1-4H3,(H2,44,53)(H,45,58)(H,46,59)(H,47,60)(H,48,61)(H,49,57)(H,50,54)(H,55,56)(H,63,64)/t23-,25-,26-,27-,28-,29-,30-,34-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid has a molecular weight of 923.03 g/mol, XLogP of -3.28, 31 rotatable bonds, 13 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-4-amino-2-[[(2S,3S)-2-[[2-[[(2S)-2-amino-3-hydroxypropanoyl]-hydroxyamino]acetyl]amino]-3-methylpentanoyl]amino]-4-oxobutanoyl]amino]-3-phenylpropanoyl]amino]-4-carboxybutanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid is sourced from PubChem (CID 100957481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).