(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

C56H73N15O9S — CID 56598370

About (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (PubChem CID 56598370) has the molecular formula C56H73N15O9S and a molecular weight of 1132.36 g/mol. Its IUPAC name is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• PubChem CID: 56598370
• Molecular Formula: C56H73N15O9S
• Molecular Weight: 1132.36 g/mol
• Exact Mass: 1131.54
• IUPAC Name: (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide
• SMILES: CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O
• InChI: InChI=1S/C56H73N15O9S/c1-32(64-52(76)43(20-22-81-3)66-48(72)27-58)51(75)69-47(26-37-30-60-31-63-37)56(80)71-45(24-35-28-61-40-17-9-7-15-38(35)40)53(77)65-33(2)50(74)68-46(25-36-29-62-41-18-10-8-16-39(36)41)55(79)70-44(23-34-13-5-4-6-14-34)54(78)67-42(49(59)73)19-11-12-21-57/h4-10,13-18,28-33,42-47,61-62H,11-12,19-27,57-58H2,1-3H3,(H2,59,73)(H,60,63)(H,64,76)(H,65,77)(H,66,72)(H,67,78)(H,68,74)(H,69,75)(H,70,79)(H,71,80)/t32-,33+,42-,43-,44-,45-,46+,47-/m0/s1
• InChIKey: GUNOJENBRIJDKZ-JGLZDJGZSA-N
• XLogP: -0.11
• TPSA: 388.19 Ų
• H-Bond Donors: 14
• H-Bond Acceptors: 13
• Rotatable Bonds: 32
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1132.36
LogP ≤ 5	-0.11
H-Bond Donors ≤ 5	14
H-Bond Acceptors ≤ 10	13

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-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The IUPAC name of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide (CID 56598370) is (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide.

What is the SMILES notation for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The canonical SMILES for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is CSCC[C@H](NC(=O)CN)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc1cnc[nH]1)C(=O)N[C@@H](Cc1c[nH]c2ccccc12)C(=O)N[C@H](C)C(=O)N[C@H](Cc1c[nH]c2ccccc12)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCCN)C(N)=O.

What is the InChIKey of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

The InChIKey is GUNOJENBRIJDKZ-JGLZDJGZSA-N. The full InChI is InChI=1S/C56H73N15O9S/c1-32(64-52(76)43(20-22-81-3)66-48(72)27-58)51(75)69-47(26-37-30-60-31-63-37)56(80)71-45(24-35-28-61-40-17-9-7-15-38(35)40)53(77)65-33(2)50(74)68-46(25-36-29-62-41-18-10-8-16-39(36)41)55(79)70-44(23-34-13-5-4-6-14-34)54(78)67-42(49(59)73)19-11-12-21-57/h4-10,13-18,28-33,42-47,61-62H,11-12,19-27,57-58H2,1-3H3,(H2,59,73)(H,60,63)(H,64,76)(H,65,77)(H,66,72)(H,67,78)(H,68,74)(H,69,75)(H,70,79)(H,71,80)/t32-,33+,42-,43-,44-,45-,46+,47-/m0/s1.

What are the key properties of (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide?

(2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide has a molecular weight of 1132.36 g/mol, XLogP of -0.11, 32 rotatable bonds, 14 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-2-[[(2S)-2-[[(2R)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[(2-aminoacetyl)amino]-4-methylsulfanylbutanoyl]amino]propanoyl]amino]-3-(1H-imidazol-5-yl)propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]propanoyl]amino]-3-(1H-indol-3-yl)propanoyl]amino]-3-phenylpropanoyl]amino]hexanamide is sourced from PubChem (CID 56598370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).