[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate

C45H51N3O4 — CID 161072913

IUPAC[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)Cc2ccccc2)cc13
InChIInChI=1S/C45H51N3O4/c1-48-24-23-45-22-12-11-19-37(45)41(48)28-34-20-21-36(30-38(34)45)52-44(51)35(25-31-13-5-2-6-14-31)29-42(49)40(27-33-17-9-4-10-18-33)47-43(50)39(46)26-32-15-7-3-8-16-32/h2-10,13-18,20-21,30,35,37,39-41H,11-12,19,22-29,46H2,1H3,(H,47,50)/t35?,37-,39?,40?,41+,45+/m0/s1
InChIKeyUEWUJTCYQYBHRC-YSKIAWAOSA-N
MW697.92 g/mol
LogP6.40
Rot. Bonds13

About [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate

[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate (PubChem CID 161072913) has the molecular formula C45H51N3O4 and a molecular weight of 697.92 g/mol. Its IUPAC name is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate.

Molecular Properties

Compound Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate
PubChem CID161072913
Molecular FormulaC45H51N3O4
Molecular Weight697.92 g/mol
Exact Mass697.39
IUPAC Name[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate
SMILESCN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)Cc2ccccc2)cc13
InChIInChI=1S/C45H51N3O4/c1-48-24-23-45-22-12-11-19-37(45)41(48)28-34-20-21-36(30-38(34)45)52-44(51)35(25-31-13-5-2-6-14-31)29-42(49)40(27-33-17-9-4-10-18-33)47-43(50)39(46)26-32-15-7-3-8-16-32/h2-10,13-18,20-21,30,35,37,39-41H,11-12,19,22-29,46H2,1H3,(H,47,50)/t35?,37-,39?,40?,41+,45+/m0/s1
InChIKeyUEWUJTCYQYBHRC-YSKIAWAOSA-N
XLogP6.40
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.92
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate with MolForge

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Related Compounds

(17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl) 2-amino-3-methylbutanoate
CID 142456658
4-[[3-methyl-1-[[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxy]-1-oxobutan-2-yl]amino]-4-oxobutanoic acid
CID 142456703
(1R,9R,10R)-17-methyl-4-phenylmethoxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15934564
chloromethyl [(1R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] carbonate;ethane
CID 142456661
[(1S,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]oxycarbonyloxymethyl 2-acetamido-3-methylbutanoate
CID 142456795
(1R,9R,10S)-17-methyl-4-propan-2-yloxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 15978502
[(1S,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] pyridine-3-carboxylate
CID 23307209
4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 3008
(1S,10R)-4-(1,1-dideuterioethoxy)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 88572586
2-[(1R,9R,10S)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl]acetic acid
CID 71283379
(1R)-4-methoxy-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene;hydrobromide
CID 44537559
(1R,9R,10S)-17-methyl-4-(1,1,2,2,2-pentadeuterioethoxy)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene
CID 87119218

Frequently Asked Questions

What is the IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate?
The IUPAC name of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate (CID 161072913) is [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate.
What is the SMILES notation for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate?
The canonical SMILES for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate is CN1CC[C@]23CCCC[C@H]2[C@H]1Cc1ccc(OC(=O)C(CC(=O)C(Cc2ccccc2)NC(=O)C(N)Cc2ccccc2)Cc2ccccc2)cc13.
What is the InChIKey of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate?
The InChIKey is UEWUJTCYQYBHRC-YSKIAWAOSA-N. The full InChI is InChI=1S/C45H51N3O4/c1-48-24-23-45-22-12-11-19-37(45)41(48)28-34-20-21-36(30-38(34)45)52-44(51)35(25-31-13-5-2-6-14-31)29-42(49)40(27-33-17-9-4-10-18-33)47-43(50)39(46)26-32-15-7-3-8-16-32/h2-10,13-18,20-21,30,35,37,39-41H,11-12,19,22-29,46H2,1H3,(H,47,50)/t35?,37-,39?,40?,41+,45+/m0/s1.
What are the key properties of [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate?
[(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate has a molecular weight of 697.92 g/mol, XLogP of 6.40, 13 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,9R,10R)-17-methyl-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-yl] 5-[(2-amino-3-phenylpropanoyl)amino]-2-benzyl-4-oxo-6-phenylhexanoate is sourced from PubChem (CID 161072913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).