[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate

C25H41N3O6 — CID 101092288

IUPAC[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)C(=O)NCCCC)C(C)C
InChIInChI=1S/C25H41N3O6/c1-5-7-14-26-23(31)21(30)20(29)19(16-18-12-10-9-11-13-18)28-24(32)22(17(3)4)34-25(33)27-15-8-6-2/h9-13,17,19-22,29-30H,5-8,14-16H2,1-4H3,(H,26,31)(H,27,33)(H,28,32)/t19-,20-,21+,22-/m0/s1
InChIKeyWDPMEXWRIYLHHL-KJJMTIBFSA-N
MW479.62 g/mol
LogP1.90
Rot. Bonds15

About [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate

[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate (PubChem CID 101092288) has the molecular formula C25H41N3O6 and a molecular weight of 479.62 g/mol. Its IUPAC name is [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate.

Molecular Properties

Compound Name[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
PubChem CID101092288
Molecular FormulaC25H41N3O6
Molecular Weight479.62 g/mol
Exact Mass479.30
IUPAC Name[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate
SMILESCCCCNC(=O)O[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)C(=O)NCCCC)C(C)C
InChIInChI=1S/C25H41N3O6/c1-5-7-14-26-23(31)21(30)20(29)19(16-18-12-10-9-11-13-18)28-24(32)22(17(3)4)34-25(33)27-15-8-6-2/h9-13,17,19-22,29-30H,5-8,14-16H2,1-4H3,(H,26,31)(H,27,33)(H,28,32)/t19-,20-,21+,22-/m0/s1
InChIKeyWDPMEXWRIYLHHL-KJJMTIBFSA-N
XLogP1.90
TPSA136.99 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.62
LogP ≤ 51.90
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[1-[[3,4-dihydroxy-5-oxo-1-(4-phenylphenyl)-5-(propan-2-ylamino)pentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate;methane
CID 161179927
tert-butyl N-[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 69027551
[(2S)-1-[[(2S)-4-(butylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 91129368
[1-[[5-[[1-[(1-amino-4-methyl-1-oxopentan-2-yl)amino]-1-oxopropan-2-yl]amino]-1-(4-chlorophenyl)-3,4-dihydroxy-5-oxopentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-(2-phenylethyl)carbamate
CID 20709697
[(2S)-3-hydroxy-4-oxo-1-phenyl-4-(propylamino)butan-2-yl]carbamic acid
CID 90717635
N-[(2S,3S,4S,5S)-3,4-dihydroxy-5-[[2-(methoxymethoxy)-3-methylpentanoyl]amino]-1,6-diphenylhexan-2-yl]-2-(methoxymethoxy)-3-methylpentanamide
CID 57324589
N-butyl-2-methyl-3-phenylpropanamide
CID 70830385
(2R)-2-benzyl-N-butyl-3-methylpentanamide
CID 155243987
(2S)-2-amino-N-[(2S,3R,4R,5S)-5-[[(2S)-2-amino-3-methylbutanoyl]amino]-3,4-dihydroxy-1,6-diphenylhexan-2-yl]-3-methylbutanamide
CID 10368652
[(2S)-1-[(4-fluoro-3-oxo-1-phenylbutan-2-yl)amino]-3-methyl-1-oxobutan-2-yl] N-benzylcarbamate
CID 123571788
tert-butyl N-[4-(3-chloropropylamino)-3-hydroxy-4-oxo-1-phenylbutan-2-yl]carbamate
CID 141301552
[3-methyl-1-oxo-1-(2-phenylethylamino)butan-2-yl] N-propan-2-ylcarbamate
CID 57157051

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate?
The IUPAC name of [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate (CID 101092288) is [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate.
What is the SMILES notation for [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate?
The canonical SMILES for [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate is CCCCNC(=O)O[C@H](C(=O)N[C@@H](Cc1ccccc1)[C@H](O)[C@@H](O)C(=O)NCCCC)C(C)C.
What is the InChIKey of [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate?
The InChIKey is WDPMEXWRIYLHHL-KJJMTIBFSA-N. The full InChI is InChI=1S/C25H41N3O6/c1-5-7-14-26-23(31)21(30)20(29)19(16-18-12-10-9-11-13-18)28-24(32)22(17(3)4)34-25(33)27-15-8-6-2/h9-13,17,19-22,29-30H,5-8,14-16H2,1-4H3,(H,26,31)(H,27,33)(H,28,32)/t19-,20-,21+,22-/m0/s1.
What are the key properties of [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate?
[(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate has a molecular weight of 479.62 g/mol, XLogP of 1.90, 15 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[[(2S,3S,4R)-5-(butylamino)-3,4-dihydroxy-5-oxo-1-phenylpentan-2-yl]amino]-3-methyl-1-oxobutan-2-yl] N-butylcarbamate is sourced from PubChem (CID 101092288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).