[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

C36H47F2N3O3 — CID 69323347

IUPAC[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNC(C)(C)c2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H47F2N3O3/c1-7-13-41(14-8-2)34(42)27-15-24(4)16-28(21-27)35(43)44-33(32(39)20-26-18-30(37)22-31(38)19-26)23-40-36(5,6)29-12-10-11-25(9-3)17-29/h10-12,15-19,21-22,32-33,40H,7-9,13-14,20,23,39H2,1-6H3
InChIKeyPNYXDKWQAFRMFY-UHFFFAOYSA-N
MW607.79 g/mol
LogP6.72
Rot. Bonds15

About [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate

[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (PubChem CID 69323347) has the molecular formula C36H47F2N3O3 and a molecular weight of 607.79 g/mol. Its IUPAC name is [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.

Molecular Properties

Compound Name[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
PubChem CID69323347
Molecular FormulaC36H47F2N3O3
Molecular Weight607.79 g/mol
Exact Mass607.36
IUPAC Name[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNC(C)(C)c2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)c1
InChIInChI=1S/C36H47F2N3O3/c1-7-13-41(14-8-2)34(42)27-15-24(4)16-28(21-27)35(43)44-33(32(39)20-26-18-30(37)22-31(38)19-26)23-40-36(5,6)29-12-10-11-25(9-3)17-29/h10-12,15-19,21-22,32-33,40H,7-9,13-14,20,23,39H2,1-6H3
InChIKeyPNYXDKWQAFRMFY-UHFFFAOYSA-N
XLogP6.72
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.79
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[butyl(propyl)carbamoyl]-5-methylbenzoate
CID 10371254
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-(dibutylcarbamoyl)-5-methylbenzoate
CID 69323734
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[(3-propan-2-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 10031386
[3-amino-4-(3,5-difluorophenyl)-1-(pentylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323294
[3-amino-1-[(3-cyanophenyl)methylamino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69323612
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(3-methylbutyl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066651
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-(1-hydroxybutan-2-ylamino)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 154066568
[3-amino-4-(3,5-difluorophenyl)-1-[[3-(methoxycarbonylamino)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69319332
[3-amino-4-(3,5-difluorophenyl)-1-[(3-pyridin-4-ylphenyl)methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 69321317
[(2R,3S)-3-amino-4-(3,5-difluorophenyl)-1-[[3-(5-methylthiophen-2-yl)phenyl]methylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998742
[3-amino-4-(3,5-difluorophenyl)-1-[(3-ethylphenyl)methylamino]butan-2-yl] 3-[bis(prop-2-enyl)carbamoyl]-5-methylbenzoate
CID 69321822
[(2R,3S)-3-amino-1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-4-(3,5-difluorophenyl)butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate
CID 58998622

Frequently Asked Questions

What is the IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The IUPAC name of [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate (CID 69323347) is [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate.
What is the SMILES notation for [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The canonical SMILES for [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)OC(CNC(C)(C)c2cccc(CC)c2)C(N)Cc2cc(F)cc(F)c2)c1.
What is the InChIKey of [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
The InChIKey is PNYXDKWQAFRMFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H47F2N3O3/c1-7-13-41(14-8-2)34(42)27-15-24(4)16-28(21-27)35(43)44-33(32(39)20-26-18-30(37)22-31(38)19-26)23-40-36(5,6)29-12-10-11-25(9-3)17-29/h10-12,15-19,21-22,32-33,40H,7-9,13-14,20,23,39H2,1-6H3.
What are the key properties of [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate?
[3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate has a molecular weight of 607.79 g/mol, XLogP of 6.72, 15 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-amino-4-(3,5-difluorophenyl)-1-[2-(3-ethylphenyl)propan-2-ylamino]butan-2-yl] 3-(dipropylcarbamoyl)-5-methylbenzoate is sourced from PubChem (CID 69323347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).