(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid

C38H40F3N3O7 — CID 91034208

IUPAC(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)[C@@H](O)[C@H](O)C(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C38H40F3N3O7/c1-21-5-2-3-7-24(21)18-44(26-12-13-26)36(47)31-27(17-25-19-43(20-30(31)42-25)37(48)33(45)34(46)38(49)50)23-10-8-22(9-11-23)6-4-16-51-35-29(40)15-14-28(39)32(35)41/h2-3,5,7-11,14-15,25-26,30,33-34,42,45-46H,4,6,12-13,16-20H2,1H3,(H,49,50)/t25-,30-,33+,34+/m1/s1
InChIKeyCJNWTJBRDMSBMW-AQADHKRESA-N
MW707.75 g/mol
LogP3.75
Rot. Bonds13

About (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid

(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid (PubChem CID 91034208) has the molecular formula C38H40F3N3O7 and a molecular weight of 707.75 g/mol. Its IUPAC name is (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid.

Molecular Properties

Compound Name(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid
PubChem CID91034208
Molecular FormulaC38H40F3N3O7
Molecular Weight707.75 g/mol
Exact Mass707.28
IUPAC Name(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid
SMILESCc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)[C@@H](O)[C@H](O)C(=O)O)C[C@H]1N2)C1CC1
InChIInChI=1S/C38H40F3N3O7/c1-21-5-2-3-7-24(21)18-44(26-12-13-26)36(47)31-27(17-25-19-43(20-30(31)42-25)37(48)33(45)34(46)38(49)50)23-10-8-22(9-11-23)6-4-16-51-35-29(40)15-14-28(39)32(35)41/h2-3,5,7-11,14-15,25-26,30,33-34,42,45-46H,4,6,12-13,16-20H2,1H3,(H,49,50)/t25-,30-,33+,34+/m1/s1
InChIKeyCJNWTJBRDMSBMW-AQADHKRESA-N
XLogP3.75
TPSA139.64 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500707.75
LogP ≤ 53.75
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Analyze (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The IUPAC name of (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid (CID 91034208) is (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid.
What is the SMILES notation for (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The canonical SMILES for (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid is Cc1ccccc1CN(C(=O)C1=C(c2ccc(CCCOc3c(F)ccc(F)c3F)cc2)C[C@@H]2CN(C(=O)[C@@H](O)[C@H](O)C(=O)O)C[C@H]1N2)C1CC1.
What is the InChIKey of (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid?
The InChIKey is CJNWTJBRDMSBMW-AQADHKRESA-N. The full InChI is InChI=1S/C38H40F3N3O7/c1-21-5-2-3-7-24(21)18-44(26-12-13-26)36(47)31-27(17-25-19-43(20-30(31)42-25)37(48)33(45)34(46)38(49)50)23-10-8-22(9-11-23)6-4-16-51-35-29(40)15-14-28(39)32(35)41/h2-3,5,7-11,14-15,25-26,30,33-34,42,45-46H,4,6,12-13,16-20H2,1H3,(H,49,50)/t25-,30-,33+,34+/m1/s1.
What are the key properties of (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid?
(2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid has a molecular weight of 707.75 g/mol, XLogP of 3.75, 13 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-4-[(1R,5S)-6-[cyclopropyl-[(2-methylphenyl)methyl]carbamoyl]-7-[4-[3-(2,3,6-trifluorophenoxy)propyl]phenyl]-3,9-diazabicyclo[3.3.1]non-6-en-3-yl]-2,3-dihydroxy-4-oxobutanoic acid is sourced from PubChem (CID 91034208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).