benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

C29H39F6N3O8 — CID 139191109

IUPACbenzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
SMILESCO[C@@H]1O[C@H](CN(C(=O)NC(C)(C)C)[C@@H](C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C(F)(F)F)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C29H39F6N3O8/c1-15(23(40)43-14-16-11-9-8-10-12-16)36-22(39)18(21(28(30,31)32)29(33,34)35)38(25(41)37-26(2,3)4)13-17-19-20(24(42-7)44-17)46-27(5,6)45-19/h8-12,15,17-21,24H,13-14H2,1-7H3,(H,36,39)(H,37,41)/t15-,17+,18+,19+,20+,24+/m0/s1
InChIKeyNZMXHBXFCZJQHD-PWAPWDSQSA-N
MW671.63 g/mol
LogP4.05
Rot. Bonds10

About benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate

benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (PubChem CID 139191109) has the molecular formula C29H39F6N3O8 and a molecular weight of 671.63 g/mol. Its IUPAC name is benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
PubChem CID139191109
Molecular FormulaC29H39F6N3O8
Molecular Weight671.63 g/mol
Exact Mass671.26
IUPAC Namebenzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
SMILESCO[C@@H]1O[C@H](CN(C(=O)NC(C)(C)C)[C@@H](C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C(F)(F)F)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12
InChIInChI=1S/C29H39F6N3O8/c1-15(23(40)43-14-16-11-9-8-10-12-16)36-22(39)18(21(28(30,31)32)29(33,34)35)38(25(41)37-26(2,3)4)13-17-19-20(24(42-7)44-17)46-27(5,6)45-19/h8-12,15,17-21,24H,13-14H2,1-7H3,(H,36,39)(H,37,41)/t15-,17+,18+,19+,20+,24+/m0/s1
InChIKeyNZMXHBXFCZJQHD-PWAPWDSQSA-N
XLogP4.05
TPSA124.66 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500671.63
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(3aR,6aR)-6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]methyl-phenylmethoxycarbonylamino]acetate
CID 392877
[(3aR,4R,6R,6aR)-4-(5-fluoro-2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 13134888
benzyl N-[(2S)-1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 58256961
benzyl N-[1-[(3aS,6S,6aS)-6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl]-4-methyl-1-oxopentan-2-yl]carbamate
CID 69172029
benzyl N-[(2S)-1-(6-fluoro-3,3-dimethoxy-3a,5,6,6a-tetrahydro-2H-furo[3,2-b]pyrrol-4-yl)-4-methyl-1-oxopentan-2-yl]carbamate
CID 69172033
tert-butyl (Z,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 25197344
tert-butyl (E,2R)-5-[(3aR,5R,6S,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl]-2-[(2,2,2-trifluoroacetyl)amino]pent-4-enoate
CID 25199496
benzyl (2S)-2-[[(2R)-2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 49871450
benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 71602188
benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[3-[(2R,3R,4S,5R,6R)-3,4-diacetyloxy-6-(acetyloxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-triacetyloxy-6-(acetyloxymethyl)oxan-2-yl]oxyoxan-2-yl]oxypropyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 71602332
benzyl (2S)-2-[[2-[tert-butylcarbamoyl-[[(1S,2R,6R,8R,9S)-4,4,11,11-tetramethyl-3,5,7,10,12-pentaoxatricyclo[7.3.0.02,6]dodecan-8-yl]methyl]amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate
CID 102053940
Methyl 2-[(6-acetamido-2,2-dimethyl-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxol-5-yl)methyl-benzyloxycarbonyl-amino]acetate
CID 496562

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The IUPAC name of benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate (CID 139191109) is benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate.
What is the SMILES notation for benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The canonical SMILES for benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is CO[C@@H]1O[C@H](CN(C(=O)NC(C)(C)C)[C@@H](C(=O)N[C@@H](C)C(=O)OCc2ccccc2)C(C(F)(F)F)C(F)(F)F)[C@H]2OC(C)(C)O[C@@H]12.
What is the InChIKey of benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
The InChIKey is NZMXHBXFCZJQHD-PWAPWDSQSA-N. The full InChI is InChI=1S/C29H39F6N3O8/c1-15(23(40)43-14-16-11-9-8-10-12-16)36-22(39)18(21(28(30,31)32)29(33,34)35)38(25(41)37-26(2,3)4)13-17-19-20(24(42-7)44-17)46-27(5,6)45-19/h8-12,15,17-21,24H,13-14H2,1-7H3,(H,36,39)(H,37,41)/t15-,17+,18+,19+,20+,24+/m0/s1.
What are the key properties of benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate?
benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate has a molecular weight of 671.63 g/mol, XLogP of 4.05, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-[[(2R)-2-[[(3aR,4R,6R,6aR)-4-methoxy-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-(tert-butylcarbamoyl)amino]-4,4,4-trifluoro-3-(trifluoromethyl)butanoyl]amino]propanoate is sourced from PubChem (CID 139191109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).