ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate

C41H47F2N3O5 — CID 21084958

IUPACethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(-c3ccccc3C(=O)OCC)c2)c1
InChIInChI=1S/C41H47F2N3O5/c1-5-15-46(16-6-2)40(49)32-18-27(4)17-31(23-32)39(48)45-37(22-29-20-33(42)24-34(43)21-29)38(47)26-44-25-28-11-10-12-30(19-28)35-13-8-9-14-36(35)41(50)51-7-3/h8-14,17-21,23-24,37-38,44,47H,5-7,15-16,22,25-26H2,1-4H3,(H,45,48)
InChIKeySVNHCQPXMSKWJS-UHFFFAOYSA-N
MW699.84 g/mol
LogP6.87
Rot. Bonds17

About ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate

ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate (PubChem CID 21084958) has the molecular formula C41H47F2N3O5 and a molecular weight of 699.84 g/mol. Its IUPAC name is ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate.

Molecular Properties

Compound Nameethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate
PubChem CID21084958
Molecular FormulaC41H47F2N3O5
Molecular Weight699.84 g/mol
Exact Mass699.35
IUPAC Nameethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(-c3ccccc3C(=O)OCC)c2)c1
InChIInChI=1S/C41H47F2N3O5/c1-5-15-46(16-6-2)40(49)32-18-27(4)17-31(23-32)39(48)45-37(22-29-20-33(42)24-34(43)21-29)38(47)26-44-25-28-11-10-12-30(19-28)35-13-8-9-14-36(35)41(50)51-7-3/h8-14,17-21,23-24,37-38,44,47H,5-7,15-16,22,25-26H2,1-4H3,(H,45,48)
InChIKeySVNHCQPXMSKWJS-UHFFFAOYSA-N
XLogP6.87
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500699.84
LogP ≤ 56.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
1-N-[(2S,3S)-4-(benzylamino)-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10209484
1-N-[(2S,3R)-4-[[3-(diethylamino)phenyl]methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68832438
1-N-[(2S,3R)-4-[(3-carbamoylphenyl)methylamino]-1-(3,5-difluorophenyl)-3-hydroxybutan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68837118
1-N-[(2S)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 70899230
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-propan-2-yloxyphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69413509
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[(3-sulfamoylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68831992
[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamic acid
CID 21094716
methyl N-[3-[[[(2R,3S)-4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]carbamate
CID 58802805
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(methanesulfonamido)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58966753
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 58802427
1-N-[(2S,3R)-1-(3,5-difluorophenyl)-3-hydroxy-4-[[3-(4-hydroxybut-1-ynyl)phenyl]methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 69414250

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate?
The IUPAC name of ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate (CID 21084958) is ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate.
What is the SMILES notation for ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate?
The canonical SMILES for ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)NC(Cc2cc(F)cc(F)c2)C(O)CNCc2cccc(-c3ccccc3C(=O)OCC)c2)c1.
What is the InChIKey of ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate?
The InChIKey is SVNHCQPXMSKWJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H47F2N3O5/c1-5-15-46(16-6-2)40(49)32-18-27(4)17-31(23-32)39(48)45-37(22-29-20-33(42)24-34(43)21-29)38(47)26-44-25-28-11-10-12-30(19-28)35-13-8-9-14-36(35)41(50)51-7-3/h8-14,17-21,23-24,37-38,44,47H,5-7,15-16,22,25-26H2,1-4H3,(H,45,48).
What are the key properties of ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate?
ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate has a molecular weight of 699.84 g/mol, XLogP of 6.87, 17 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-[[[4-(3,5-difluorophenyl)-3-[[3-(dipropylcarbamoyl)-5-methylbenzoyl]amino]-2-hydroxybutyl]amino]methyl]phenyl]benzoate is sourced from PubChem (CID 21084958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).