(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

C36H57N11O6S — CID 172564645

About (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (PubChem CID 172564645) has the molecular formula C36H57N11O6S and a molecular weight of 771.99 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
• PubChem CID: 172564645
• Molecular Formula: C36H57N11O6S
• Molecular Weight: 771.99 g/mol
• Exact Mass: 771.42
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide
• SMILES: CSCC[C@H](N)C(O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C
• InChI: InChI=1S/C36H57N11O6S/c1-20(2)30(47-32(49)25(38)12-14-54-4)36(53)46-29(16-23-18-40-19-42-23)35(52)45-28(15-22-17-41-26-10-6-5-9-24(22)26)34(51)44-27(11-7-8-13-37)33(50)43-21(3)31(39)48/h5-6,9-10,17-21,25,27-30,32,41,47,49H,7-8,11-16,37-38H2,1-4H3,(H2,39,48)(H,40,42)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t21-,25-,27-,28-,29-,30-,32?/m0/s1
• InChIKey: KDBXBGIOAAHTBY-UXDYDYLJSA-N
• XLogP: -0.74
• TPSA: 288.26 Ų
• H-Bond Donors: 11
• H-Bond Acceptors: 11
• Rotatable Bonds: 24
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	771.99
LogP ≤ 5	-0.74
H-Bond Donors ≤ 5	11
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide (CID 172564645) is (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is CSCC[C@H](N)C(O)N[C@H](C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](CCCCN)C(=O)N[C@@H](C)C(N)=O)C(C)C.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

The InChIKey is KDBXBGIOAAHTBY-UXDYDYLJSA-N. The full InChI is InChI=1S/C36H57N11O6S/c1-20(2)30(47-32(49)25(38)12-14-54-4)36(53)46-29(16-23-18-40-19-42-23)35(52)45-28(15-22-17-41-26-10-6-5-9-24(22)26)34(51)44-27(11-7-8-13-37)33(50)43-21(3)31(39)48/h5-6,9-10,17-21,25,27-30,32,41,47,49H,7-8,11-16,37-38H2,1-4H3,(H2,39,48)(H,40,42)(H,43,50)(H,44,51)(H,45,52)(H,46,53)/t21-,25-,27-,28-,29-,30-,32?/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide has a molecular weight of 771.99 g/mol, XLogP of -0.74, 24 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-[[(2S)-2-[[(2S)-2-amino-1-hydroxy-4-methylsulfanylbutyl]amino]-3-methylbutanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-N-[(2S)-1-amino-1-oxopropan-2-yl]hexanamide is sourced from PubChem (CID 172564645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).