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

C33H42F2N4O5S — CID 58966753

IUPAC1-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C33H42F2N4O5S/c1-5-10-39(11-6-2)33(42)26-13-22(3)12-25(18-26)32(41)37-30(17-24-14-27(34)19-28(35)15-24)31(40)21-36-20-23-8-7-9-29(16-23)38-45(4,43)44/h7-9,12-16,18-19,30-31,36,38,40H,5-6,10-11,17,20-21H2,1-4H3,(H,37,41)/t30-,31+/m0/s1
InChIKeyZCUSYURWMHQWAK-IOWSJCHKSA-N
MW644.79 g/mol
LogP4.40
Rot. Bonds16

About 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

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 (PubChem CID 58966753) has the molecular formula C33H42F2N4O5S and a molecular weight of 644.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-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
PubChem CID58966753
Molecular FormulaC33H42F2N4O5S
Molecular Weight644.79 g/mol
Exact Mass644.28
IUPAC Name1-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
SMILESCCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NS(C)(=O)=O)c2)c1
InChIInChI=1S/C33H42F2N4O5S/c1-5-10-39(11-6-2)33(42)26-13-22(3)12-25(18-26)32(41)37-30(17-24-14-27(34)19-28(35)15-24)31(40)21-36-20-23-8-7-9-29(16-23)38-45(4,43)44/h7-9,12-16,18-19,30-31,36,38,40H,5-6,10-11,17,20-21H2,1-4H3,(H,37,41)/t30-,31+/m0/s1
InChIKeyZCUSYURWMHQWAK-IOWSJCHKSA-N
XLogP4.40
TPSA127.84 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms45
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.79
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[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)-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,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)-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
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)-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
5-(benzenesulfonamido)-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 68608912
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-pyridin-2-ylphenyl)methylamino]butan-2-yl]-5-methyl-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 68609002
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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCN(CCC)C(=O)c1cc(C)cc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H](O)CNCc2cccc(NS(C)(=O)=O)c2)c1.
What is the InChIKey of 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?
The InChIKey is ZCUSYURWMHQWAK-IOWSJCHKSA-N. The full InChI is InChI=1S/C33H42F2N4O5S/c1-5-10-39(11-6-2)33(42)26-13-22(3)12-25(18-26)32(41)37-30(17-24-14-27(34)19-28(35)15-24)31(40)21-36-20-23-8-7-9-29(16-23)38-45(4,43)44/h7-9,12-16,18-19,30-31,36,38,40H,5-6,10-11,17,20-21H2,1-4H3,(H,37,41)/t30-,31+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 644.79 g/mol, XLogP of 4.40, 16 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 58966753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).