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

C40H63N9O9 — CID 162529554

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

(2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide (PubChem CID 162529554) has the molecular formula C40H63N9O9 and a molecular weight of 814.00 g/mol. Its IUPAC name is (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide.

Molecular Properties

• Compound Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide
• PubChem CID: 162529554
• Molecular Formula: C40H63N9O9
• Molecular Weight: 814.00 g/mol
• Exact Mass: 813.47
• IUPAC Name: (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide
• SMILES: COCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O
• InChI: InChI=1S/C40H63N9O9/c1-26-22-29(50)23-27(2)30(26)25-34(49-37(53)31(41)12-9-16-46-40(43)44)39(55)47-32(38(54)48-33(36(42)52)24-28-10-5-4-6-11-28)13-7-8-15-45-35(51)14-17-57-20-21-58-19-18-56-3/h4-6,10-11,22-23,31-34,50H,7-9,12-21,24-25,41H2,1-3H3,(H2,42,52)(H,45,51)(H,47,55)(H,48,54)(H,49,53)(H4,43,44,46)/t31-,32+,33+,34+/m1/s1
• InChIKey: WJSXPXQKFDIYDO-WNQXLSPZSA-N
• XLogP: -0.53
• TPSA: 297.83 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 11
• Rotatable Bonds: 29
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	814.00
LogP ≤ 5	-0.53
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	11

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

The IUPAC name of (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide (CID 162529554) is (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide.

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

The canonical SMILES for (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide is COCCOCCOCCC(=O)NCCCC[C@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@H](N)CCCN=C(N)N)C(=O)N[C@@H](Cc1ccccc1)C(N)=O.

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

The InChIKey is WJSXPXQKFDIYDO-WNQXLSPZSA-N. The full InChI is InChI=1S/C40H63N9O9/c1-26-22-29(50)23-27(2)30(26)25-34(49-37(53)31(41)12-9-16-46-40(43)44)39(55)47-32(38(54)48-33(36(42)52)24-28-10-5-4-6-11-28)13-7-8-15-45-35(51)14-17-57-20-21-58-19-18-56-3/h4-6,10-11,22-23,31-34,50H,7-9,12-21,24-25,41H2,1-3H3,(H2,42,52)(H,45,51)(H,47,55)(H,48,54)(H,49,53)(H4,43,44,46)/t31-,32+,33+,34+/m1/s1.

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

(2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide has a molecular weight of 814.00 g/mol, XLogP of -0.53, 29 rotatable bonds, 9 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[(2S)-2-[[(2R)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-N-[(2S)-1-amino-1-oxo-3-phenylpropan-2-yl]-6-[3-[2-(2-methoxyethoxy)ethoxy]propanoylamino]hexanamide is sourced from PubChem (CID 162529554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).