[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

C39H37BrF5N3O5 — CID 146196375

IUPAC[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)[C@H](OC(=O)C(F)(F)F)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C39H37BrF5N3O5/c40-27-11-8-22-16-26(10-7-23(22)17-27)38(41,42)34(36(50)48-29-12-13-30(48)20-28(46)19-29)47-35(49)33(53-37(51)39(43,44)45)25-6-5-24-18-32(14-9-21(24)15-25)52-31-3-1-2-4-31/h5-11,14-18,28-31,33-34H,1-4,12-13,19-20,46H2,(H,47,49)/t28?,29?,30?,33-,34+/m1/s1
InChIKeyTYRXVTJNYAGVTC-IEFIFLRJSA-N
MW802.63 g/mol
LogP7.98
Rot. Bonds9

About [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate

[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (PubChem CID 146196375) has the molecular formula C39H37BrF5N3O5 and a molecular weight of 802.63 g/mol. Its IUPAC name is [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
PubChem CID146196375
Molecular FormulaC39H37BrF5N3O5
Molecular Weight802.63 g/mol
Exact Mass801.18
IUPAC Name[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate
SMILESNC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)[C@H](OC(=O)C(F)(F)F)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C39H37BrF5N3O5/c40-27-11-8-22-16-26(10-7-23(22)17-27)38(41,42)34(36(50)48-29-12-13-30(48)20-28(46)19-29)47-35(49)33(53-37(51)39(43,44)45)25-6-5-24-18-32(14-9-21(24)15-25)52-31-3-1-2-4-31/h5-11,14-18,28-31,33-34H,1-4,12-13,19-20,46H2,(H,47,49)/t28?,29?,30?,33-,34+/m1/s1
InChIKeyTYRXVTJNYAGVTC-IEFIFLRJSA-N
XLogP7.98
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500802.63
LogP ≤ 57.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate (CID 146196375) is [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is NC1CC2CCC(C1)N2C(=O)[C@H](NC(=O)[C@H](OC(=O)C(F)(F)F)c1ccc2cc(OC3CCCC3)ccc2c1)C(F)(F)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
The InChIKey is TYRXVTJNYAGVTC-IEFIFLRJSA-N. The full InChI is InChI=1S/C39H37BrF5N3O5/c40-27-11-8-22-16-26(10-7-23(22)17-27)38(41,42)34(36(50)48-29-12-13-30(48)20-28(46)19-29)47-35(49)33(53-37(51)39(43,44)45)25-6-5-24-18-32(14-9-21(24)15-25)52-31-3-1-2-4-31/h5-11,14-18,28-31,33-34H,1-4,12-13,19-20,46H2,(H,47,49)/t28?,29?,30?,33-,34+/m1/s1.
What are the key properties of [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate?
[(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate has a molecular weight of 802.63 g/mol, XLogP of 7.98, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-2-[[(2S)-3-(3-amino-8-azabicyclo[3.2.1]octan-8-yl)-1-(6-bromonaphthalen-2-yl)-1,1-difluoro-3-oxopropan-2-yl]amino]-1-(6-cyclopentyloxynaphthalen-2-yl)-2-oxoethyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 146196375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).