(2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide

C36H57N9O5 — CID 53327029

About (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide

(2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide (PubChem CID 53327029) has the molecular formula C36H57N9O5 and a molecular weight of 695.91 g/mol. Its IUPAC name is (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide
• PubChem CID: 53327029
• Molecular Formula: C36H57N9O5
• Molecular Weight: 695.91 g/mol
• Exact Mass: 695.45
• IUPAC Name: (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide
• SMILES: Cc1cc(O)cc(C)c1C[C@@H](C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](CCCN=C(N)N)N(C)C
• InChI: InChI=1S/C36H57N9O5/c1-23-19-26(46)20-24(2)27(23)22-31(45(6)34(49)30(43(3)4)16-12-18-41-36(39)40)35(50)44(5)29(15-10-11-17-37)33(48)42-28(32(38)47)21-25-13-8-7-9-14-25/h7-9,13-14,19-20,28-31,46H,10-12,15-18,21-22,37H2,1-6H3,(H2,38,47)(H,42,48)(H4,39,40,41)/t28-,29-,30+,31-/m0/s1
• InChIKey: UTYZBJQFXLMZKO-MBEDZMRZSA-N
• XLogP: 0.53
• TPSA: 226.70 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 20
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	695.91
LogP ≤ 5	0.53
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide?

The IUPAC name of (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide (CID 53327029) is (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide.

What is the SMILES notation for (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide?

The canonical SMILES for (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide is Cc1cc(O)cc(C)c1C[C@@H](C(=O)N(C)[C@@H](CCCCN)C(=O)N[C@@H](Cc1ccccc1)C(N)=O)N(C)C(=O)[C@@H](CCCN=C(N)N)N(C)C.

What is the InChIKey of (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide?

The InChIKey is UTYZBJQFXLMZKO-MBEDZMRZSA-N. The full InChI is InChI=1S/C36H57N9O5/c1-23-19-26(46)20-24(2)27(23)22-31(45(6)34(49)30(43(3)4)16-12-18-41-36(39)40)35(50)44(5)29(15-10-11-17-37)33(48)42-28(32(38)47)21-25-13-8-7-9-14-25/h7-9,13-14,19-20,28-31,46H,10-12,15-18,21-22,37H2,1-6H3,(H2,38,47)(H,42,48)(H4,39,40,41)/t28-,29-,30+,31-/m0/s1.

What are the key properties of (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide?

(2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide has a molecular weight of 695.91 g/mol, XLogP of 0.53, 20 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-6-amino-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-2-[[(2S)-2-[[(2R)-5-(diaminomethylideneamino)-2-(dimethylamino)pentanoyl]-methylamino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-methylamino]hexanamide is sourced from PubChem (CID 53327029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).