(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid

C35H53N9O6 — CID 172564663

About (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid (PubChem CID 172564663) has the molecular formula C35H53N9O6 and a molecular weight of 695.87 g/mol. Its IUPAC name is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
• PubChem CID: 172564663
• Molecular Formula: C35H53N9O6
• Molecular Weight: 695.87 g/mol
• Exact Mass: 695.41
• IUPAC Name: (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid
• SMILES: CC(C)[C@H](NC(C)(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O
• InChI: InChI=1S/C35H53N9O6/c1-20(2)29(44-35(4,5)6)33(48)43-28(16-23-18-37-19-39-23)32(47)42-27(15-22-17-38-25-12-8-7-11-24(22)25)31(46)41-26(13-9-10-14-36)30(45)40-21(3)34(49)50/h7-8,11-12,17-21,26-29,38,44H,9-10,13-16,36H2,1-6H3,(H,37,39)(H,40,45)(H,41,46)(H,42,47)(H,43,48)(H,49,50)/t21-,26-,27-,28?,29-/m0/s1
• InChIKey: PQJYDCMIBZKZOP-GIIQBQRSSA-N
• XLogP: 1.26
• TPSA: 236.22 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 8
• Rotatable Bonds: 19
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.87
LogP ≤ 5	1.26
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid?

The IUPAC name of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid (CID 172564663) is (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid?

The canonical SMILES for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid is CC(C)[C@H](NC(C)(C)C)C(=O)NC(Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(=O)O.

What is the InChIKey of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid?

The InChIKey is PQJYDCMIBZKZOP-GIIQBQRSSA-N. The full InChI is InChI=1S/C35H53N9O6/c1-20(2)29(44-35(4,5)6)33(48)43-28(16-23-18-37-19-39-23)32(47)42-27(15-22-17-38-25-12-8-7-11-24(22)25)31(46)41-26(13-9-10-14-36)30(45)40-21(3)34(49)50/h7-8,11-12,17-21,26-29,38,44H,9-10,13-16,36H2,1-6H3,(H,37,39)(H,40,45)(H,41,46)(H,42,47)(H,43,48)(H,49,50)/t21-,26-,27-,28?,29-/m0/s1.

What are the key properties of (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid?

(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid has a molecular weight of 695.87 g/mol, XLogP of 1.26, 19 rotatable bonds, 9 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[2-[[(2S)-2-(tert-butylamino)-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]hexanoyl]amino]propanoic acid is sourced from PubChem (CID 172564663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).