Hydroxyethylamine derivative, 25

C33H41F3N4O4S — CID 44143271

IUPAC3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
SMILESCCNC1=CC(=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC(C)(C)C3=CC(=CC=C3)C(F)(F)F)O)N4CCCCS4(=O)=O
InChIInChI=1S/C33H41F3N4O4S/c1-4-37-27-18-24(19-28(21-27)40-15-8-9-16-45(40,43)44)31(42)39-29(17-23-11-6-5-7-12-23)30(41)22-38-32(2,3)25-13-10-14-26(20-25)33(34,35)36/h5-7,10-14,18-21,29-30,37-38,41H,4,8-9,15-17,22H2,1-3H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyLQKSXPXJHUCHMO-XZWHSSHBSA-N
MW646.80 g/mol
LogP5.10
Rot. Bonds12

About Hydroxyethylamine derivative, 25

Hydroxyethylamine derivative, 25 (PubChem CID 44143271) has the molecular formula C33H41F3N4O4S and a molecular weight of 646.80 g/mol. Its IUPAC name is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide.

Molecular Properties

Compound NameHydroxyethylamine derivative, 25
PubChem CID44143271
Molecular FormulaC33H41F3N4O4S
Molecular Weight646.80 g/mol
Exact Mass646.28
IUPAC Name3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide
SMILESCCNC1=CC(=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC(C)(C)C3=CC(=CC=C3)C(F)(F)F)O)N4CCCCS4(=O)=O
InChIInChI=1S/C33H41F3N4O4S/c1-4-37-27-18-24(19-28(21-27)40-15-8-9-16-45(40,43)44)31(42)39-29(17-23-11-6-5-7-12-23)30(41)22-38-32(2,3)25-13-10-14-26(20-25)33(34,35)36/h5-7,10-14,18-21,29-30,37-38,41H,4,8-9,15-17,22H2,1-3H3,(H,39,42)/t29-,30+/m0/s1
InChIKeyLQKSXPXJHUCHMO-XZWHSSHBSA-N
XLogP5.10
TPSA119.00 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms45
Complexity1050

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.80
LogP ≤ 55.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

N-[(1S,2R)-1-Benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]-N'-[(1R)-1-phenylethyl]isophthalamide
CID 5287532
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1--methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-(ethylamino)-5-((methylsulfonyl)(phenyl)amino)benzamide
CID 9939419
N-[(1s,2r)-1-Benzyl-2-Hydroxy-3-{[3-(Trifluoromethyl)benzyl]amino}propyl]-3-(Ethylamino)-5-(2-Oxopyrrolidin-1-Yl)benzamide
CID 10008157
N-((1S,2R)-3-(((1S)-2-(Cyclohexylamino)-1-methyl-2-oxoethyl)amino)-2-hydroxy-1-(phenylmethyl)propyl)-3-((methylsulfonyl)(phenyl)amino) benzamide
CID 10416248
Hydroxyethylamine derivative, 4
CID 44143257
Hydroxyethylamine derivative, 7
CID 44143258
Hydroxyethylamine derivative, 10
CID 44143260
3-Benzoyl-N-[(1S,2R)-1-benzyl-3-(cyclopropylamino)-2-hydroxypropyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 5327063
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-methanesulfonamidobenzene-1,3-dicarboxamide
CID 11169204
1-N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-5-(N-methylpropane-2-sulfonamido)-3-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 11342476
1-N-[(2S,3R)-4-(tert-butylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11342515
1-N-[(2S,3R)-4-amino-3-hydroxy-1-phenylbutan-2-yl]-3-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-(N-methylmethanesulfonamido)benzene-1,3-dicarboxamide
CID 11376341

Frequently Asked Questions

What is the IUPAC name of Hydroxyethylamine derivative, 25?
The IUPAC name of Hydroxyethylamine derivative, 25 (CID 44143271) is 3-(1,1-dioxothiazinan-2-yl)-5-(ethylamino)-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[2-[3-(trifluoromethyl)phenyl]propan-2-ylamino]butan-2-yl]benzamide.
What is the SMILES notation for Hydroxyethylamine derivative, 25?
The canonical SMILES for Hydroxyethylamine derivative, 25 is CCNC1=CC(=CC(=C1)C(=O)N[C@@H](CC2=CC=CC=C2)[C@@H](CNC(C)(C)C3=CC(=CC=C3)C(F)(F)F)O)N4CCCCS4(=O)=O.
What is the InChIKey of Hydroxyethylamine derivative, 25?
The InChIKey is LQKSXPXJHUCHMO-XZWHSSHBSA-N. The full InChI is InChI=1S/C33H41F3N4O4S/c1-4-37-27-18-24(19-28(21-27)40-15-8-9-16-45(40,43)44)31(42)39-29(17-23-11-6-5-7-12-23)30(41)22-38-32(2,3)25-13-10-14-26(20-25)33(34,35)36/h5-7,10-14,18-21,29-30,37-38,41H,4,8-9,15-17,22H2,1-3H3,(H,39,42)/t29-,30+/m0/s1.
What are the key properties of Hydroxyethylamine derivative, 25?
Hydroxyethylamine derivative, 25 has a molecular weight of 646.80 g/mol, XLogP of 5.10, 12 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for Hydroxyethylamine derivative, 25 is sourced from PubChem (CID 44143271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).