(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid

C33H36N4O5 — CID 157035969

About (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid

(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid (PubChem CID 157035969) has the molecular formula C33H36N4O5 and a molecular weight of 568.67 g/mol. Its IUPAC name is (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid.

Molecular Properties

• Compound Name: (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid
• PubChem CID: 157035969
• Molecular Formula: C33H36N4O5
• Molecular Weight: 568.67 g/mol
• Exact Mass: 568.27
• IUPAC Name: (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid
• SMILES: Cc1cc(C(=O)N2CCc3ccccc3C2)cc(C)c1C(=O)N[C@@H](CNC(=O)NC[C@@H]1CCc2ccccc21)C(=O)O
• InChI: InChI=1S/C33H36N4O5/c1-20-15-26(31(39)37-14-13-22-7-3-4-9-25(22)19-37)16-21(2)29(20)30(38)36-28(32(40)41)18-35-33(42)34-17-24-12-11-23-8-5-6-10-27(23)24/h3-10,15-16,24,28H,11-14,17-19H2,1-2H3,(H,36,38)(H,40,41)(H2,34,35,42)/t24-,28-/m0/s1
• InChIKey: FQJPKWBKTJDIEG-CUBQBAPOSA-N
• XLogP: 3.71
• TPSA: 127.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	568.67
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid?

The IUPAC name of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid (CID 157035969) is (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid.

What is the SMILES notation for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid?

The canonical SMILES for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid is Cc1cc(C(=O)N2CCc3ccccc3C2)cc(C)c1C(=O)N[C@@H](CNC(=O)NC[C@@H]1CCc2ccccc21)C(=O)O.

What is the InChIKey of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid?

The InChIKey is FQJPKWBKTJDIEG-CUBQBAPOSA-N. The full InChI is InChI=1S/C33H36N4O5/c1-20-15-26(31(39)37-14-13-22-7-3-4-9-25(22)19-37)16-21(2)29(20)30(38)36-28(32(40)41)18-35-33(42)34-17-24-12-11-23-8-5-6-10-27(23)24/h3-10,15-16,24,28H,11-14,17-19H2,1-2H3,(H,36,38)(H,40,41)(H2,34,35,42)/t24-,28-/m0/s1.

What are the key properties of (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid?

(2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid has a molecular weight of 568.67 g/mol, XLogP of 3.71, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-3-[[(1R)-2,3-dihydro-1H-inden-1-yl]methylcarbamoylamino]-2-[[4-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,6-dimethylbenzoyl]amino]propanoic acid is sourced from PubChem (CID 157035969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).