5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

C40H49F6N5O8 — CID 162568867

IUPAC5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESC[C@@H](C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H49F6N5O8/c1-21(50(8)35(58)59-37(5,6)7)30(52)49-29(36(2,3)4)32(54)51-20-24-18-25(47-33(55)38(41,42)40(45,46)39(43,44)34(56)57)17-16-23(24)19-28(51)31(53)48-27-15-11-13-22-12-9-10-14-26(22)27/h9-10,12,14,16-18,21,27-29H,11,13,15,19-20H2,1-8H3,(H,47,55)(H,48,53)(H,49,52)(H,56,57)/t21-,27?,28?,29?/m0/s1
InChIKeyZUJUMETTXQRPIF-WISLVMQUSA-N
MW841.85 g/mol
LogP5.85
Rot. Bonds11

About 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid

5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (PubChem CID 162568867) has the molecular formula C40H49F6N5O8 and a molecular weight of 841.85 g/mol. Its IUPAC name is 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.

Molecular Properties

Compound Name5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
PubChem CID162568867
Molecular FormulaC40H49F6N5O8
Molecular Weight841.85 g/mol
Exact Mass841.35
IUPAC Name5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid
SMILESC[C@@H](C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C
InChIInChI=1S/C40H49F6N5O8/c1-21(50(8)35(58)59-37(5,6)7)30(52)49-29(36(2,3)4)32(54)51-20-24-18-25(47-33(55)38(41,42)40(45,46)39(43,44)34(56)57)17-16-23(24)19-28(51)31(53)48-27-15-11-13-22-12-9-10-14-26(22)27/h9-10,12,14,16-18,21,27-29H,11,13,15,19-20H2,1-8H3,(H,47,55)(H,48,53)(H,49,52)(H,56,57)/t21-,27?,28?,29?/m0/s1
InChIKeyZUJUMETTXQRPIF-WISLVMQUSA-N
XLogP5.85
TPSA174.45 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500841.85
LogP ≤ 55.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

Analyze 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The IUPAC name of 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid (CID 162568867) is 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid.
What is the SMILES notation for 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The canonical SMILES for 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is C[C@@H](C(=O)NC(C(=O)N1Cc2cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)C(=O)O)ccc2CC1C(=O)NC1CCCc2ccccc21)C(C)(C)C)N(C)C(=O)OC(C)(C)C.
What is the InChIKey of 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
The InChIKey is ZUJUMETTXQRPIF-WISLVMQUSA-N. The full InChI is InChI=1S/C40H49F6N5O8/c1-21(50(8)35(58)59-37(5,6)7)30(52)49-29(36(2,3)4)32(54)51-20-24-18-25(47-33(55)38(41,42)40(45,46)39(43,44)34(56)57)17-16-23(24)19-28(51)31(53)48-27-15-11-13-22-12-9-10-14-26(22)27/h9-10,12,14,16-18,21,27-29H,11,13,15,19-20H2,1-8H3,(H,47,55)(H,48,53)(H,49,52)(H,56,57)/t21-,27?,28?,29?/m0/s1.
What are the key properties of 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid?
5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid has a molecular weight of 841.85 g/mol, XLogP of 5.85, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[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]amino]-2,2,3,3,4,4-hexafluoro-5-oxopentanoic acid is sourced from PubChem (CID 162568867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).