benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

C33H52F2N4O8 — CID 10628235

IUPACbenzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H52F2N4O8/c1-11-20(6)25(29(43)46-17-22-15-13-12-14-16-22)37-28(42)23(18(2)3)38-30(44)33(34,35)26(40)21(7)36-27(41)24(19(4)5)39-31(45)47-32(8,9)10/h12-16,18-21,23-26,40H,11,17H2,1-10H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)/t20-,21-,23-,24-,25-,26+/m0/s1
InChIKeyZSPZYPLBUKGPNN-UBUQANBQSA-N
MW670.80 g/mol
LogP3.45
Rot. Bonds16

About benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate

benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (PubChem CID 10628235) has the molecular formula C33H52F2N4O8 and a molecular weight of 670.80 g/mol. Its IUPAC name is benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.

Molecular Properties

Compound Namebenzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
PubChem CID10628235
Molecular FormulaC33H52F2N4O8
Molecular Weight670.80 g/mol
Exact Mass670.38
IUPAC Namebenzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
SMILESCC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)OCc1ccccc1
InChIInChI=1S/C33H52F2N4O8/c1-11-20(6)25(29(43)46-17-22-15-13-12-14-16-22)37-28(42)23(18(2)3)38-30(44)33(34,35)26(40)21(7)36-27(41)24(19(4)5)39-31(45)47-32(8,9)10/h12-16,18-21,23-26,40H,11,17H2,1-10H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)/t20-,21-,23-,24-,25-,26+/m0/s1
InChIKeyZSPZYPLBUKGPNN-UBUQANBQSA-N
XLogP3.45
TPSA172.16 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.80
LogP ≤ 53.45
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate with MolForge

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Related Compounds

benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 10793184
tert-butyl N-[(2S)-1-[[(2S,3R)-5-[[(2S)-1-[[(2S,3S)-1-(dimethylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]amino]-4,4-difluoro-3-hydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 10675196
benzyl (2S)-2-[[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]butanoyl]amino]propanoate
CID 46210859
benzyl (2S)-2-[[(2S,3S)-2-[[(3S,4S)-3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 90070539
benzyl 2-[[2-[[3-hydroxy-4-[(2-methylpropan-2-yl)oxycarbonylamino]-5-phenylpentanoyl]amino]-3-methylpentanoyl]amino]-3-methylbutanoate
CID 123810124
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
benzyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]pentanoate
CID 129440598
benzyl (2S)-2-[[(2S,3R)-2-hydroxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]-3-methylbutanoate
CID 11059968
methyl (2S)-2-[[(2S,3S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylmethoxypropanoate
CID 131739575
benzyl N-[(2S)-1-[[(2S,4S)-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-1,5-diphenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 3011040
benzyl 2-cyclopropyl-2-[[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]acetate
CID 11795522
benzyl (4S)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxohexanoate
CID 59680880

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The IUPAC name of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate (CID 10628235) is benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate.
What is the SMILES notation for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The canonical SMILES for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate is CC[C@H](C)[C@H](NC(=O)[C@@H](NC(=O)C(F)(F)[C@H](O)[C@H](C)NC(=O)[C@@H](NC(=O)OC(C)(C)C)C(C)C)C(C)C)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
The InChIKey is ZSPZYPLBUKGPNN-UBUQANBQSA-N. The full InChI is InChI=1S/C33H52F2N4O8/c1-11-20(6)25(29(43)46-17-22-15-13-12-14-16-22)37-28(42)23(18(2)3)38-30(44)33(34,35)26(40)21(7)36-27(41)24(19(4)5)39-31(45)47-32(8,9)10/h12-16,18-21,23-26,40H,11,17H2,1-10H3,(H,36,41)(H,37,42)(H,38,44)(H,39,45)/t20-,21-,23-,24-,25-,26+/m0/s1.
What are the key properties of benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate?
benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate has a molecular weight of 670.80 g/mol, XLogP of 3.45, 16 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,3S)-2-[[(2S)-2-[[(3R,4S)-2,2-difluoro-3-hydroxy-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate is sourced from PubChem (CID 10628235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).