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

C28H51F2N5O7 — CID 10675196

IUPACtert-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
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)N(C)C
InChIInChI=1S/C28H51F2N5O7/c1-13-16(6)20(24(39)35(11)12)32-23(38)18(14(2)3)33-25(40)28(29,30)21(36)17(7)31-22(37)19(15(4)5)34-26(41)42-27(8,9)10/h14-21,36H,13H2,1-12H3,(H,31,37)(H,32,38)(H,33,40)(H,34,41)/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyLDIFNFOTBHEUCQ-HXIANDDZSA-N
MW607.74 g/mol
LogP1.80
Rot. Bonds14

About 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

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 (PubChem CID 10675196) has the molecular formula C28H51F2N5O7 and a molecular weight of 607.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID10675196
Molecular FormulaC28H51F2N5O7
Molecular Weight607.74 g/mol
Exact Mass607.38
IUPAC Nametert-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
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)N(C)C
InChIInChI=1S/C28H51F2N5O7/c1-13-16(6)20(24(39)35(11)12)32-23(38)18(14(2)3)33-25(40)28(29,30)21(36)17(7)31-22(37)19(15(4)5)34-26(41)42-27(8,9)10/h14-21,36H,13H2,1-12H3,(H,31,37)(H,32,38)(H,33,40)(H,34,41)/t16-,17-,18-,19-,20-,21+/m0/s1
InChIKeyLDIFNFOTBHEUCQ-HXIANDDZSA-N
XLogP1.80
TPSA166.17 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500607.74
LogP ≤ 51.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
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
3-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoic acid
CID 14446127
methyl (2S)-3-methyl-2-[[(2S,3R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]butanoate
CID 95560766
methyl (2S,3S)-2-[[(2S)-2-[[(4S)-2,2-difluoro-4-[[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]-3-oxopentanoyl]amino]-3-methylbutanoyl]amino]-3-methylpentanoate
CID 10531505
tert-butyl N-[1-[[(2S)-1-(dimethylamino)-1-oxopropan-2-yl]amino]-4,4,4-trifluoro-1-oxo-3-(trifluoromethyl)butan-2-yl]carbamate
CID 167024064
tert-butyl N-[3-methyl-1-(2-methylbutylamino)-1-oxobutan-2-yl]carbamate
CID 14850274
tert-butyl N-[1-(dipropylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 43184928
tert-butyl N-(1-hydrazinyl-3-methyl-1-oxopentan-2-yl)carbamate
CID 50945788
tert-butyl N-[1-(ethylamino)-3-methyl-1-oxobutan-2-yl]carbamate;ethane
CID 143423917
tert-butyl N-[1-[benzyl(methyl)amino]-3-methyl-1-oxopentan-2-yl]carbamate
CID 110409575
tert-butyl N-[1-(hexan-2-ylamino)-3-methyl-1-oxobutan-2-yl]carbamate
CID 62201361

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 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)N(C)C.
What is the InChIKey of 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?
The InChIKey is LDIFNFOTBHEUCQ-HXIANDDZSA-N. The full InChI is InChI=1S/C28H51F2N5O7/c1-13-16(6)20(24(39)35(11)12)32-23(38)18(14(2)3)33-25(40)28(29,30)21(36)17(7)31-22(37)19(15(4)5)34-26(41)42-27(8,9)10/h14-21,36H,13H2,1-12H3,(H,31,37)(H,32,38)(H,33,40)(H,34,41)/t16-,17-,18-,19-,20-,21+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 607.74 g/mol, XLogP of 1.80, 14 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 10675196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).