methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate

C44H56N4O8 — CID 131990973

About methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate

methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate (PubChem CID 131990973) has the molecular formula C44H56N4O8 and a molecular weight of 768.95 g/mol. Its IUPAC name is methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate
• PubChem CID: 131990973
• Molecular Formula: C44H56N4O8
• Molecular Weight: 768.95 g/mol
• Exact Mass: 768.41
• IUPAC Name: methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate
• SMILES: COC(=O)c1ccc(COc2ccc3c(c2)CN(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)NC2CCCc4ccccc42)C3)cc1
• InChI: InChI=1S/C44H56N4O8/c1-27(47(8)42(53)56-44(5,6)7)38(49)46-37(43(2,3)4)40(51)48-25-32-23-33(55-26-28-17-19-30(20-18-28)41(52)54-9)22-21-31(32)24-36(48)39(50)45-35-16-12-14-29-13-10-11-15-34(29)35/h10-11,13,15,17-23,27,35-37H,12,14,16,24-26H2,1-9H3,(H,45,50)(H,46,49)/t27-,35?,36-,37?/m0/s1
• InChIKey: OKDOGRXKTBYECW-GXXAHDNYSA-N
• XLogP: 6.29
• TPSA: 143.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.95
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate?

The IUPAC name of methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate (CID 131990973) is methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate.

What is the SMILES notation for methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate?

The canonical SMILES for methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate is COC(=O)c1ccc(COc2ccc3c(c2)CN(C(=O)C(NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)NC2CCCc4ccccc42)C3)cc1.

What is the InChIKey of methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate?

The InChIKey is OKDOGRXKTBYECW-GXXAHDNYSA-N. The full InChI is InChI=1S/C44H56N4O8/c1-27(47(8)42(53)56-44(5,6)7)38(49)46-37(43(2,3)4)40(51)48-25-32-23-33(55-26-28-17-19-30(20-18-28)41(52)54-9)22-21-31(32)24-36(48)39(50)45-35-16-12-14-29-13-10-11-15-34(29)35/h10-11,13,15,17-23,27,35-37H,12,14,16,24-26H2,1-9H3,(H,45,50)(H,46,49)/t27-,35?,36-,37?/m0/s1.

What are the key properties of methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate?

methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate has a molecular weight of 768.95 g/mol, XLogP of 6.29, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[(3S)-2-[3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-(1,2,3,4-tetrahydronaphthalen-1-ylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]oxymethyl]benzoate is sourced from PubChem (CID 131990973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).