(1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide

C39H47ClN4O4 — CID 142670121

IUPAC(1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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)NCCCc4ccccc4Cl)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)c1
InChIInChI=1S/C39H47ClN4O4/c1-25-20-26(2)27(3)35(21-25)48-19-17-28-13-15-29(16-14-28)32-22-31-23-44(37(46)12-6-11-36(41)45)24-34(43-31)38(32)39(47)42-18-7-9-30-8-4-5-10-33(30)40/h4-5,8,10,13-16,20-21,31,34,43H,6-7,9,11-12,17-19,22-24H2,1-3H3,(H2,41,45)(H,42,47)/t31-,34-/m1/s1
InChIKeyGZQSTEXKAYHDLW-QIKUIUABSA-N
MW671.28 g/mol
LogP5.62
Rot. Bonds14

About (1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (PubChem CID 142670121) has the molecular formula C39H47ClN4O4 and a molecular weight of 671.28 g/mol. Its IUPAC name is (1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide
PubChem CID142670121
Molecular FormulaC39H47ClN4O4
Molecular Weight671.28 g/mol
Exact Mass670.33
IUPAC Name(1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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)NCCCc4ccccc4Cl)[C@H]4CN(C(=O)CCCC(N)=O)C[C@@H](C3)N4)cc2)c1
InChIInChI=1S/C39H47ClN4O4/c1-25-20-26(2)27(3)35(21-25)48-19-17-28-13-15-29(16-14-28)32-22-31-23-44(37(46)12-6-11-36(41)45)24-34(43-31)38(32)39(47)42-18-7-9-30-8-4-5-10-33(30)40/h4-5,8,10,13-16,20-21,31,34,43H,6-7,9,11-12,17-19,22-24H2,1-3H3,(H2,41,45)(H,42,47)/t31-,34-/m1/s1
InChIKeyGZQSTEXKAYHDLW-QIKUIUABSA-N
XLogP5.62
TPSA113.76 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.28
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide (CID 142670121) is (1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-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)NCCCc4ccccc4Cl)[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-[3-(2-chlorophenyl)propyl]-7-[4-[2-(2,3,5-trimethylphenoxy)ethyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-ene-6-carboxamide?
The InChIKey is GZQSTEXKAYHDLW-QIKUIUABSA-N. The full InChI is InChI=1S/C39H47ClN4O4/c1-25-20-26(2)27(3)35(21-25)48-19-17-28-13-15-29(16-14-28)32-22-31-23-44(37(46)12-6-11-36(41)45)24-34(43-31)38(32)39(47)42-18-7-9-30-8-4-5-10-33(30)40/h4-5,8,10,13-16,20-21,31,34,43H,6-7,9,11-12,17-19,22-24H2,1-3H3,(H2,41,45)(H,42,47)/t31-,34-/m1/s1.
What are the key properties of (1R,5S)-3-(5-amino-5-oxopentanoyl)-N-[3-(2-chlorophenyl)propyl]-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-[3-(2-chlorophenyl)propyl]-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 671.28 g/mol, XLogP of 5.62, 14 rotatable bonds, 3 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-[3-(2-chlorophenyl)propyl]-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 142670121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).