[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

C31H43N3O7 — CID 102224726

IUPAC[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON(Cc1ccccc1)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H43N3O7/c1-21(2)18-25(32-30(38)39-20-24-16-12-9-13-17-24)27(35)41-34(19-23-14-10-8-11-15-23)29(37)33-26(22(3)4)28(36)40-31(5,6)7/h8-17,21-22,25-26H,18-20H2,1-7H3,(H,32,38)(H,33,37)/t25-,26-/m0/s1
InChIKeyKVLGAXYLWMKCER-UIOOFZCWSA-N
MW569.70 g/mol
LogP5.36
Rot. Bonds11

About [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate

[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (PubChem CID 102224726) has the molecular formula C31H43N3O7 and a molecular weight of 569.70 g/mol. Its IUPAC name is [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.

Molecular Properties

Compound Name[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
PubChem CID102224726
Molecular FormulaC31H43N3O7
Molecular Weight569.70 g/mol
Exact Mass569.31
IUPAC Name[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON(Cc1ccccc1)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C
InChIInChI=1S/C31H43N3O7/c1-21(2)18-25(32-30(38)39-20-24-16-12-9-13-17-24)27(35)41-34(19-23-14-10-8-11-15-23)29(37)33-26(22(3)4)28(36)40-31(5,6)7/h8-17,21-22,25-26H,18-20H2,1-7H3,(H,32,38)(H,33,37)/t25-,26-/m0/s1
InChIKeyKVLGAXYLWMKCER-UIOOFZCWSA-N
XLogP5.36
TPSA123.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.70
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate with MolForge

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Related Compounds

tert-butyl (2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 15600481
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
tert-butyl (2S)-2-[[(2R)-2-[[2-hydroxy-3-(phenylmethoxycarbonylamino)pentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoate
CID 10697608
benzyl 4-methyl-2-[[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]pentanoate
CID 21327044
tert-butyl (2R)-3-methyl-2-[[2-(phenylmethoxycarbonylamino)acetyl]amino]butanoate
CID 66843039
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
tert-butyl (2S,3S)-3-hydroxy-2-(phenylmethoxycarbonylamino)butanoate
CID 54562701
(3S)-4-[(2-methylpropan-2-yl)oxy]-4-oxo-3-(phenylmethoxycarbonylamino)butanoic acid
CID 10903400
benzyl N-(1-amino-4-methyl-1-oxopentan-2-yl)carbamate
CID 5147892
tert-butyl (2R)-2-(phenylmethoxycarbonylamino)propanoate
CID 81004591
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625

Frequently Asked Questions

What is the IUPAC name of [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The IUPAC name of [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate (CID 102224726) is [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate.
What is the SMILES notation for [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The canonical SMILES for [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)ON(Cc1ccccc1)C(=O)N[C@H](C(=O)OC(C)(C)C)C(C)C.
What is the InChIKey of [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
The InChIKey is KVLGAXYLWMKCER-UIOOFZCWSA-N. The full InChI is InChI=1S/C31H43N3O7/c1-21(2)18-25(32-30(38)39-20-24-16-12-9-13-17-24)27(35)41-34(19-23-14-10-8-11-15-23)29(37)33-26(22(3)4)28(36)40-31(5,6)7/h8-17,21-22,25-26H,18-20H2,1-7H3,(H,32,38)(H,33,37)/t25-,26-/m0/s1.
What are the key properties of [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate?
[benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate has a molecular weight of 569.70 g/mol, XLogP of 5.36, 11 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [benzyl-[[(2S)-3-methyl-1-[(2-methylpropan-2-yl)oxy]-1-oxobutan-2-yl]carbamoyl]amino] (2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoate is sourced from PubChem (CID 102224726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).