2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

C32H36N2O7 — CID 58153661

About 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid

2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (PubChem CID 58153661) has the molecular formula C32H36N2O7 and a molecular weight of 560.65 g/mol. Its IUPAC name is 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

Molecular Properties

• Compound Name: 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
• PubChem CID: 58153661
• Molecular Formula: C32H36N2O7
• Molecular Weight: 560.65 g/mol
• Exact Mass: 560.25
• IUPAC Name: 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid
• SMILES: COc1cc2c(cc1OC)CN(C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)O)[C@H](C(=O)OCc1ccccc1)C2
• InChI: InChI=1S/C32H36N2O7/c1-21(33-26(31(36)37)15-14-22-10-6-4-7-11-22)30(35)34-19-25-18-29(40-3)28(39-2)17-24(25)16-27(34)32(38)41-20-23-12-8-5-9-13-23/h4-13,17-18,21,26-27,33H,14-16,19-20H2,1-3H3,(H,36,37)/t21-,26?,27-/m0/s1
• InChIKey: CXQQFSVMKLZCSA-RMBDDCHCSA-N
• XLogP: 3.76
• TPSA: 114.40 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	560.65
LogP ≤ 5	3.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The IUPAC name of 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid (CID 58153661) is 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid.

What is the SMILES notation for 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The canonical SMILES for 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is COc1cc2c(cc1OC)CN(C(=O)[C@H](C)NC(CCc1ccccc1)C(=O)O)[C@H](C(=O)OCc1ccccc1)C2.

What is the InChIKey of 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

The InChIKey is CXQQFSVMKLZCSA-RMBDDCHCSA-N. The full InChI is InChI=1S/C32H36N2O7/c1-21(33-26(31(36)37)15-14-22-10-6-4-7-11-22)30(35)34-19-25-18-29(40-3)28(39-2)17-24(25)16-27(34)32(38)41-20-23-12-8-5-9-13-23/h4-13,17-18,21,26-27,33H,14-16,19-20H2,1-3H3,(H,36,37)/t21-,26?,27-/m0/s1.

What are the key properties of 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid?

2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid has a molecular weight of 560.65 g/mol, XLogP of 3.76, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[(2S)-1-[(3S)-6,7-dimethoxy-3-phenylmethoxycarbonyl-3,4-dihydro-1H-isoquinolin-2-yl]-1-oxopropan-2-yl]amino]-4-phenylbutanoic acid is sourced from PubChem (CID 58153661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).