(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C41H49ClN4O5 — CID 91372104

IUPAC(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C41H49ClN4O5/c1-26-7-4-5-8-29(26)17-18-46(32-13-14-32)41(49)40-34(23-31-24-45(25-36(40)44-31)39(48)10-6-9-38(43)47)30-11-15-33(16-12-30)50-19-20-51-37-22-28(3)27(2)21-35(37)42/h4-5,7-8,11-12,15-16,21-22,31-32,36,44H,6,9-10,13-14,17-20,23-25H2,1-3H3,(H2,43,47)/t31-,36-/m1/s1
InChIKeyTVRADYSXICGWFK-RRTCDKLQSA-N
MW713.32 g/mol
LogP5.94
Rot. Bonds15

About (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 91372104) has the molecular formula C41H49ClN4O5 and a molecular weight of 713.32 g/mol. Its IUPAC name is (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.

Molecular Properties

Compound Name(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID91372104
Molecular FormulaC41H49ClN4O5
Molecular Weight713.32 g/mol
Exact Mass712.34
IUPAC Name(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C41H49ClN4O5/c1-26-7-4-5-8-29(26)17-18-46(32-13-14-32)41(49)40-34(23-31-24-45(25-36(40)44-31)39(48)10-6-9-38(43)47)30-11-15-33(16-12-30)50-19-20-51-37-22-28(3)27(2)21-35(37)42/h4-5,7-8,11-12,15-16,21-22,31-32,36,44H,6,9-10,13-14,17-20,23-25H2,1-3H3,(H2,43,47)/t31-,36-/m1/s1
InChIKeyTVRADYSXICGWFK-RRTCDKLQSA-N
XLogP5.94
TPSA114.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.32
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide with MolForge

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Related Compounds

(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-[(2-chlorophenyl)methyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 90808540
5-[7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69303000
(5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-3-formyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 87991043
(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(3,5-dimethoxyphenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91484475
5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(2,3-difluorophenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,2-dimethyl-5-oxopentanoic acid
CID 91531709
5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[(3,5-dimethoxyphenyl)methyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-5-oxopentanoic acid
CID 69303355
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91265586
3-(5-amino-5-oxopentanoyl)-7-[4-[3-(2-bromo-5-fluorophenoxy)propyl]phenyl]-N-[2-(2-chlorophenyl)ethyl]-N-cyclopropyl-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 142670116
(3R)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methoxyphenoxy)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-hydroxy-5-oxopentanoic acid
CID 91144181
(3S)-5-[(1R,5S)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-6-[cyclopropyl-[2-(4-methylphenyl)ethyl]carbamoyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-3-formyloxy-5-oxopentanoic acid
CID 91108233
(1R,5S)-3-acetyl-7-[4-[2-(2-chloro-4,5-diethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(4-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 90837692
(1R,5S)-3-(5-amino-5-oxopentanoyl)-N-cyclopropyl-N-[(2-fluorophenyl)methyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
CID 91092211

Frequently Asked Questions

What is the IUPAC name of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The IUPAC name of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 91372104) is (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide.
What is the SMILES notation for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The canonical SMILES for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4ccccc4C)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is TVRADYSXICGWFK-RRTCDKLQSA-N. The full InChI is InChI=1S/C41H49ClN4O5/c1-26-7-4-5-8-29(26)17-18-46(32-13-14-32)41(49)40-34(23-31-24-45(25-36(40)44-31)39(48)10-6-9-38(43)47)30-11-15-33(16-12-30)50-19-20-51-37-22-28(3)27(2)21-35(37)42/h4-5,7-8,11-12,15-16,21-22,31-32,36,44H,6,9-10,13-14,17-20,23-25H2,1-3H3,(H2,43,47)/t31-,36-/m1/s1.
What are the key properties of (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
(1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide has a molecular weight of 713.32 g/mol, XLogP of 5.94, 15 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-3-(5-amino-5-oxopentanoyl)-7-[4-[2-(2-chloro-4,5-dimethylphenoxy)ethoxy]phenyl]-N-cyclopropyl-N-[2-(2-methylphenyl)ethyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide is sourced from PubChem (CID 91372104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).