(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

C40H47FN4O4 — CID 91092211

IUPAC(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
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)c1
InChIInChI=1S/C40H47FN4O4/c1-25-19-26(2)27(3)36(20-25)49-18-17-28-11-13-29(14-12-28)33-21-31-23-44(38(47)10-6-9-37(42)46)24-35(43-31)39(33)40(48)45(32-15-16-32)22-30-7-4-5-8-34(30)41/h4-5,7-8,11-14,19-20,31-32,35,43H,6,9-10,15-18,21-24H2,1-3H3,(H2,42,46)/t31-,35-/m1/s1
InChIKeyHPSACAFKEDKZQQ-CYEXUTLASA-N
MW666.84 g/mol
LogP5.55
Rot. Bonds13

About (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

(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 (PubChem CID 91092211) has the molecular formula C40H47FN4O4 and a molecular weight of 666.84 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID91092211
Molecular FormulaC40H47FN4O4
Molecular Weight666.84 g/mol
Exact Mass666.36
IUPAC Name(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
SMILESCc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)c1
InChIInChI=1S/C40H47FN4O4/c1-25-19-26(2)27(3)36(20-25)49-18-17-28-11-13-29(14-12-28)33-21-31-23-44(38(47)10-6-9-37(42)46)24-35(43-31)39(33)40(48)45(32-15-16-32)22-30-7-4-5-8-34(30)41/h4-5,7-8,11-14,19-20,31-32,35,43H,6,9-10,15-18,21-24H2,1-3H3,(H2,42,46)/t31-,35-/m1/s1
InChIKeyHPSACAFKEDKZQQ-CYEXUTLASA-N
XLogP5.55
TPSA104.97 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500666.84
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1cc(C)c(C)c(OCCc2ccc(C3=C(C(=O)N(Cc4ccccc4F)C4CC4)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)c1.
What is the InChIKey of (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?
The InChIKey is HPSACAFKEDKZQQ-CYEXUTLASA-N. The full InChI is InChI=1S/C40H47FN4O4/c1-25-19-26(2)27(3)36(20-25)49-18-17-28-11-13-29(14-12-28)33-21-31-23-44(38(47)10-6-9-37(42)46)24-35(43-31)39(33)40(48)45(32-15-16-32)22-30-7-4-5-8-34(30)41/h4-5,7-8,11-14,19-20,31-32,35,43H,6,9-10,15-18,21-24H2,1-3H3,(H2,42,46)/t31-,35-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 666.84 g/mol, XLogP of 5.55, 13 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 91092211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).