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

C44H57N5O7 — CID 90089550

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

methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate (PubChem CID 90089550) has the molecular formula C44H57N5O7 and a molecular weight of 767.97 g/mol. Its IUPAC name is methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate
• PubChem CID: 90089550
• Molecular Formula: C44H57N5O7
• Molecular Weight: 767.97 g/mol
• Exact Mass: 767.43
• IUPAC Name: methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate
• SMILES: COC(=O)c1ccc(CNc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)cc1
• InChI: InChI=1S/C44H57N5O7/c1-27(48(8)42(54)56-44(5,6)7)38(50)47-37(43(2,3)4)40(52)49-26-32-23-33(45-25-28-17-19-30(20-18-28)41(53)55-9)22-21-31(32)24-36(49)39(51)46-35-16-12-14-29-13-10-11-15-34(29)35/h10-11,13,15,17-23,27,35-37,45H,12,14,16,24-26H2,1-9H3,(H,46,51)(H,47,50)/t27-,35+,36-,37+/m0/s1
• InChIKey: LXERHYDGWVAYEX-XOLMOZOESA-N
• XLogP: 6.32
• TPSA: 146.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.97
LogP ≤ 5	6.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate (CID 90089550) is methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate.

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

The canonical SMILES for methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate is COC(=O)c1ccc(CNc2ccc3c(c2)CN(C(=O)[C@@H](NC(=O)[C@H](C)N(C)C(=O)OC(C)(C)C)C(C)(C)C)[C@H](C(=O)N[C@@H]2CCCc4ccccc42)C3)cc1.

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

The InChIKey is LXERHYDGWVAYEX-XOLMOZOESA-N. The full InChI is InChI=1S/C44H57N5O7/c1-27(48(8)42(54)56-44(5,6)7)38(50)47-37(43(2,3)4)40(52)49-26-32-23-33(45-25-28-17-19-30(20-18-28)41(53)55-9)22-21-31(32)24-36(49)39(51)46-35-16-12-14-29-13-10-11-15-34(29)35/h10-11,13,15,17-23,27,35-37,45H,12,14,16,24-26H2,1-9H3,(H,46,51)(H,47,50)/t27-,35+,36-,37+/m0/s1.

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

methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate has a molecular weight of 767.97 g/mol, XLogP of 6.32, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[[[(3S)-2-[(2S)-3,3-dimethyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]propanoyl]amino]butanoyl]-3-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-3,4-dihydro-1H-isoquinolin-7-yl]amino]methyl]benzoate is sourced from PubChem (CID 90089550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).