tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid

C28H38F3N3O6 — CID 57365846

IUPACtert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
InChIInChI=1S/C28H38F3N3O6/c1-27(2,3)34(26(39)40)21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,39,40)/t20-,21-,22+,23+,24?/m0/s1
InChIKeySAKSJTJSWWSZMV-NNKIWQPVSA-N
MW569.62 g/mol
LogP2.34
Rot. Bonds13

About tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid (PubChem CID 57365846) has the molecular formula C28H38F3N3O6 and a molecular weight of 569.62 g/mol. Its IUPAC name is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid.

Molecular Properties

Compound Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
PubChem CID57365846
Molecular FormulaC28H38F3N3O6
Molecular Weight569.62 g/mol
Exact Mass569.27
IUPAC Nametert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid
SMILESCC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F
InChIInChI=1S/C28H38F3N3O6/c1-27(2,3)34(26(39)40)21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,39,40)/t20-,21-,22+,23+,24?/m0/s1
InChIKeySAKSJTJSWWSZMV-NNKIWQPVSA-N
XLogP2.34
TPSA142.36 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.62
LogP ≤ 52.34
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Analyze tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[[(2S)-2-[methoxycarbonyl(methyl)amino]-3,3-dimethylbutanoyl]amino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57362773
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[2-(trifluoromethyl)phenyl]methylamino]butan-2-yl]carbamic acid
CID 90782476
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methyl-4-phenylmethoxybutan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366801
tert-butyl-[(2S,3R)-4-(cyclopropylmethylamino)-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 69357615
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-[(3,3-dimethyl-2-phenylmethoxybutanoyl)amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57365841
tert-butyl-[3-hydroxy-4-[(2-methylpropan-2-yl)oxyamino]-1-phenylbutan-2-yl]carbamic acid
CID 91123119
N-tert-butyl-N-[(2S,3R)-4-[[(2R,3S)-3-(3,4-dihydroxybutanoylamino)-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamate
CID 57368568
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3R)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-1-phenylbutan-2-yl]amino]-1-phenylbutan-2-yl]carbamic acid
CID 57366743
tert-butyl-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]carbamic acid
CID 91256407
N-tert-butyl-N-[(2S,3R)-3-hydroxy-4-(2-methylpropylamino)-1-phenylbutan-2-yl]carbamate
CID 77068237
[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutyl]amino]-1-phenylbutan-2-yl]-(2-methyl-6-phenylhex-4-yn-2-yl)carbamic acid
CID 57366633
tert-butyl-[(2S,3R)-4-[[(2R,3S)-3-[[(2S)-2-(furo[2,3-b]pyridin-2-ylmethoxycarbonylamino)-3,3-dimethylbutanoyl]amino]-2-hydroxy-4-phenylbutyl]amino]-3-hydroxy-1-phenylbutan-2-yl]carbamic acid
CID 57366321

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The IUPAC name of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid (CID 57365846) is tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid.
What is the SMILES notation for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The canonical SMILES for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid is CC(C)(C)N(C(=O)O)[C@@H](Cc1ccccc1)[C@H](O)CNC[C@@H](O)[C@H](Cc1ccccc1)NC(=O)C(O)C(F)(F)F.
What is the InChIKey of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
The InChIKey is SAKSJTJSWWSZMV-NNKIWQPVSA-N. The full InChI is InChI=1S/C28H38F3N3O6/c1-27(2,3)34(26(39)40)21(15-19-12-8-5-9-13-19)23(36)17-32-16-22(35)20(14-18-10-6-4-7-11-18)33-25(38)24(37)28(29,30)31/h4-13,20-24,32,35-37H,14-17H2,1-3H3,(H,33,38)(H,39,40)/t20-,21-,22+,23+,24?/m0/s1.
What are the key properties of tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid?
tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid has a molecular weight of 569.62 g/mol, XLogP of 2.34, 13 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[(2S,3R)-3-hydroxy-4-[[(2R,3S)-2-hydroxy-4-phenyl-3-[(3,3,3-trifluoro-2-hydroxypropanoyl)amino]butyl]amino]-1-phenylbutan-2-yl]carbamic acid is sourced from PubChem (CID 57365846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).