4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid

C47H54N4O8 — CID 126635790

About 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid

4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid (PubChem CID 126635790) has the molecular formula C47H54N4O8 and a molecular weight of 802.97 g/mol. Its IUPAC name is 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid.

Molecular Properties

• Compound Name: 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid
• PubChem CID: 126635790
• Molecular Formula: C47H54N4O8
• Molecular Weight: 802.97 g/mol
• Exact Mass: 802.39
• IUPAC Name: 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid
• SMILES: C[C@@H](C(=O)NC(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N(C)C1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C
• InChI: InChI=1S/C47H54N4O8/c1-30(49(5)46(57)59-47(2,3)4)42(52)48-39(26-31-20-24-37(25-21-31)58-29-32-18-22-34(23-19-32)45(55)56)43(53)51-28-36-14-8-7-13-35(36)27-41(51)44(54)50(6)40-17-11-15-33-12-9-10-16-38(33)40/h7-10,12-14,16,18-25,30,39-41H,11,15,17,26-29H2,1-6H3,(H,48,52)(H,55,56)/t30-,39?,40?,41?/m0/s1
• InChIKey: YORXUUQWYWCPMB-PJDONSKTSA-N
• XLogP: 6.74
• TPSA: 145.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	802.97
LogP ≤ 5	6.74
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid?

The IUPAC name of 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid (CID 126635790) is 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid.

What is the SMILES notation for 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid?

The canonical SMILES for 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid is C[C@@H](C(=O)NC(Cc1ccc(OCc2ccc(C(=O)O)cc2)cc1)C(=O)N1Cc2ccccc2CC1C(=O)N(C)C1CCCc2ccccc21)N(C)C(=O)OC(C)(C)C.

What is the InChIKey of 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid?

The InChIKey is YORXUUQWYWCPMB-PJDONSKTSA-N. The full InChI is InChI=1S/C47H54N4O8/c1-30(49(5)46(57)59-47(2,3)4)42(52)48-39(26-31-20-24-37(25-21-31)58-29-32-18-22-34(23-19-32)45(55)56)43(53)51-28-36-14-8-7-13-35(36)27-41(51)44(54)50(6)40-17-11-15-33-12-9-10-16-38(33)40/h7-10,12-14,16,18-25,30,39-41H,11,15,17,26-29H2,1-6H3,(H,48,52)(H,55,56)/t30-,39?,40?,41?/m0/s1.

What are the key properties of 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid?

4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid has a molecular weight of 802.97 g/mol, XLogP of 6.74, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]-3-[3-[methyl(1,2,3,4-tetrahydronaphthalen-1-yl)carbamoyl]-3,4-dihydro-1H-isoquinolin-2-yl]-3-oxopropyl]phenoxy]methyl]benzoic acid is sourced from PubChem (CID 126635790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).