(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

C33H40N2O5S — CID 59949529

About (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid

(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (PubChem CID 59949529) has the molecular formula C33H40N2O5S and a molecular weight of 576.76 g/mol. Its IUPAC name is (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

Molecular Properties

• Compound Name: (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• PubChem CID: 59949529
• Molecular Formula: C33H40N2O5S
• Molecular Weight: 576.76 g/mol
• Exact Mass: 576.27
• IUPAC Name: (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid
• SMILES: Cc1ccccc1-c1cc(CN(C(C)C)C2(Cc3ccccc3)CC2)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O
• InChI: InChI=1S/C33H40N2O5S/c1-23(2)35(33(17-18-33)21-25-11-6-5-7-12-25)22-26-14-15-28(29(20-26)27-13-9-8-10-24(27)3)31(36)34-30(32(37)38)16-19-41(4,39)40/h5-15,20,23,30H,16-19,21-22H2,1-4H3,(H,34,36)(H,37,38)/t30-/m0/s1
• InChIKey: QGHZFBAUIGOIMF-PMERELPUSA-N
• XLogP: 5.27
• TPSA: 103.78 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.76
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The IUPAC name of (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid (CID 59949529) is (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid.

What is the SMILES notation for (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The canonical SMILES for (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is Cc1ccccc1-c1cc(CN(C(C)C)C2(Cc3ccccc3)CC2)ccc1C(=O)N[C@@H](CCS(C)(=O)=O)C(=O)O.

What is the InChIKey of (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

The InChIKey is QGHZFBAUIGOIMF-PMERELPUSA-N. The full InChI is InChI=1S/C33H40N2O5S/c1-23(2)35(33(17-18-33)21-25-11-6-5-7-12-25)22-26-14-15-28(29(20-26)27-13-9-8-10-24(27)3)31(36)34-30(32(37)38)16-19-41(4,39)40/h5-15,20,23,30H,16-19,21-22H2,1-4H3,(H,34,36)(H,37,38)/t30-/m0/s1.

What are the key properties of (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid?

(2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid has a molecular weight of 576.76 g/mol, XLogP of 5.27, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[[4-[[(1-benzylcyclopropyl)-propan-2-ylamino]methyl]-2-(2-methylphenyl)benzoyl]amino]-4-methylsulfonylbutanoic acid is sourced from PubChem (CID 59949529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).