(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C34H40N8O4 — CID 45269370

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 45269370) has the molecular formula C34H40N8O4 and a molecular weight of 624.75 g/mol. Its IUPAC name is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

• Compound Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 45269370
• Molecular Formula: C34H40N8O4
• Molecular Weight: 624.75 g/mol
• Exact Mass: 624.32
• IUPAC Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• SMILES: Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C34H40N8O4/c1-19-14-23(43)15-20(2)24(19)17-25(35)33(46)42-18-22-9-4-3-8-21(22)16-29(42)32(45)41-28(12-7-13-38-34(36)37)30(44)31-39-26-10-5-6-11-27(26)40-31/h3-6,8-11,14-15,25,28-29,43H,7,12-13,16-18,35H2,1-2H3,(H,39,40)(H,41,45)(H4,36,37,38)/t25-,28-,29-/m0/s1
• InChIKey: GUWAGEJINYNLRX-FMYROPPKSA-N
• XLogP: 2.13
• TPSA: 205.81 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.75
LogP ≤ 5	2.13
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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 (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The IUPAC name of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 45269370) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

What is the SMILES notation for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The canonical SMILES for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cc1cc(O)cc(C)c1C[C@H](N)C(=O)N1Cc2ccccc2C[C@H]1C(=O)N[C@@H](CCCN=C(N)N)C(=O)c1nc2ccccc2[nH]1.

What is the InChIKey of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is GUWAGEJINYNLRX-FMYROPPKSA-N. The full InChI is InChI=1S/C34H40N8O4/c1-19-14-23(43)15-20(2)24(19)17-25(35)33(46)42-18-22-9-4-3-8-21(22)16-29(42)32(45)41-28(12-7-13-38-34(36)37)30(44)31-39-26-10-5-6-11-27(26)40-31/h3-6,8-11,14-15,25,28-29,43H,7,12-13,16-18,35H2,1-2H3,(H,39,40)(H,41,45)(H4,36,37,38)/t25-,28-,29-/m0/s1.

What are the key properties of (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

(3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 624.75 g/mol, XLogP of 2.13, 11 rotatable bonds, 6 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45269370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).