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

C31H33N5O5 — CID 45270194

About (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 45270194) has the molecular formula C31H33N5O5 and a molecular weight of 555.64 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)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
• PubChem CID: 45270194
• Molecular Formula: C31H33N5O5
• Molecular Weight: 555.64 g/mol
• Exact Mass: 555.25
• IUPAC Name: (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-hydroxy-1-oxopropan-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](CO)C(=O)c1nc2ccccc2[nH]1
• InChI: InChI=1S/C31H33N5O5/c1-17-11-21(38)12-18(2)22(17)14-23(32)31(41)36-15-20-8-4-3-7-19(20)13-27(36)30(40)35-26(16-37)28(39)29-33-24-9-5-6-10-25(24)34-29/h3-12,23,26-27,37-38H,13-16,32H2,1-2H3,(H,33,34)(H,35,40)/t23-,26-,27-/m0/s1
• InChIKey: KJNJRTGUXLNNSC-YGPDHOBYSA-N
• XLogP: 2.07
• TPSA: 161.64 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	555.64
LogP ≤ 5	2.07
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 45270194) is (3S)-2-[(2S)-2-amino-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]-N-[(2S)-1-(1H-benzimidazol-2-yl)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-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](CO)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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?

The InChIKey is KJNJRTGUXLNNSC-YGPDHOBYSA-N. The full InChI is InChI=1S/C31H33N5O5/c1-17-11-21(38)12-18(2)22(17)14-23(32)31(41)36-15-20-8-4-3-7-19(20)13-27(36)30(40)35-26(16-37)28(39)29-33-24-9-5-6-10-25(24)34-29/h3-12,23,26-27,37-38H,13-16,32H2,1-2H3,(H,33,34)(H,35,40)/t23-,26-,27-/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)-3-hydroxy-1-oxopropan-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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 555.64 g/mol, XLogP of 2.07, 8 rotatable bonds, 5 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)-3-hydroxy-1-oxopropan-2-yl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 45270194), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).