(3R)-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]-3-hydroxy-5-oxopentanoic acid

C40H44ClF2N3O7 — CID 90921707

IUPAC(3R)-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]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H44ClF2N3O7/c1-23-16-32(41)35(17-24(23)2)53-15-14-52-30-10-6-25(7-11-30)31-18-27-21-45(36(48)19-29(47)20-37(49)50)22-34(44-27)38(31)40(51)46(28-8-9-28)13-12-26-4-3-5-33(42)39(26)43/h3-7,10-11,16-17,27-29,34,44,47H,8-9,12-15,18-22H2,1-2H3,(H,49,50)/t27-,29-,34-/m1/s1
InChIKeyLUDBEBUANSMYCU-DBLDZIMNSA-N
MW752.25 g/mol
LogP5.48
Rot. Bonds15

About (3R)-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]-3-hydroxy-5-oxopentanoic acid

(3R)-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]-3-hydroxy-5-oxopentanoic acid (PubChem CID 90921707) has the molecular formula C40H44ClF2N3O7 and a molecular weight of 752.25 g/mol. Its IUPAC name is (3R)-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]-3-hydroxy-5-oxopentanoic acid.

Molecular Properties

Compound Name(3R)-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]-3-hydroxy-5-oxopentanoic acid
PubChem CID90921707
Molecular FormulaC40H44ClF2N3O7
Molecular Weight752.25 g/mol
Exact Mass751.28
IUPAC Name(3R)-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]-3-hydroxy-5-oxopentanoic acid
SMILESCc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C
InChIInChI=1S/C40H44ClF2N3O7/c1-23-16-32(41)35(17-24(23)2)53-15-14-52-30-10-6-25(7-11-30)31-18-27-21-45(36(48)19-29(47)20-37(49)50)22-34(44-27)38(31)40(51)46(28-8-9-28)13-12-26-4-3-5-33(42)39(26)43/h3-7,10-11,16-17,27-29,34,44,47H,8-9,12-15,18-22H2,1-2H3,(H,49,50)/t27-,29-,34-/m1/s1
InChIKeyLUDBEBUANSMYCU-DBLDZIMNSA-N
XLogP5.48
TPSA128.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500752.25
LogP ≤ 55.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (3R)-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]-3-hydroxy-5-oxopentanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3R)-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]-3-hydroxy-5-oxopentanoic acid?
The IUPAC name of (3R)-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]-3-hydroxy-5-oxopentanoic acid (CID 90921707) is (3R)-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]-3-hydroxy-5-oxopentanoic acid.
What is the SMILES notation for (3R)-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]-3-hydroxy-5-oxopentanoic acid?
The canonical SMILES for (3R)-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]-3-hydroxy-5-oxopentanoic acid is Cc1cc(Cl)c(OCCOc2ccc(C3=C(C(=O)N(CCc4cccc(F)c4F)C4CC4)[C@H]4CN(C(=O)C[C@@H](O)CC(=O)O)C[C@@H](C3)N4)cc2)cc1C.
What is the InChIKey of (3R)-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]-3-hydroxy-5-oxopentanoic acid?
The InChIKey is LUDBEBUANSMYCU-DBLDZIMNSA-N. The full InChI is InChI=1S/C40H44ClF2N3O7/c1-23-16-32(41)35(17-24(23)2)53-15-14-52-30-10-6-25(7-11-30)31-18-27-21-45(36(48)19-29(47)20-37(49)50)22-34(44-27)38(31)40(51)46(28-8-9-28)13-12-26-4-3-5-33(42)39(26)43/h3-7,10-11,16-17,27-29,34,44,47H,8-9,12-15,18-22H2,1-2H3,(H,49,50)/t27-,29-,34-/m1/s1.
What are the key properties of (3R)-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]-3-hydroxy-5-oxopentanoic acid?
(3R)-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]-3-hydroxy-5-oxopentanoic acid has a molecular weight of 752.25 g/mol, XLogP of 5.48, 15 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-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]-3-hydroxy-5-oxopentanoic acid is sourced from PubChem (CID 90921707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).