benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H39N5O6 — CID 6478199

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cocn1)CCC(N)=O
InChIInChI=1S/C32H39N5O6/c1-22(2)17-27(37-32(41)43-19-24-11-7-4-8-12-24)31(40)36-28(18-23-9-5-3-6-10-23)30(39)35-25(15-16-29(33)38)13-14-26-20-42-21-34-26/h3-14,20-22,25,27-28H,15-19H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b14-13+/t25-,27+,28+/m1/s1
InChIKeyMNCPBVBEXYSOPO-RNEMCHBDSA-N
MW589.69 g/mol
LogP3.51
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478199) has the molecular formula C32H39N5O6 and a molecular weight of 589.69 g/mol. Its IUPAC name is benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478199
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cocn1)CCC(N)=O
InChIInChI=1S/C32H39N5O6/c1-22(2)17-27(37-32(41)43-19-24-11-7-4-8-12-24)31(40)36-28(18-23-9-5-3-6-10-23)30(39)35-25(15-16-29(33)38)13-14-26-20-42-21-34-26/h3-14,20-22,25,27-28H,15-19H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b14-13+/t25-,27+,28+/m1/s1
InChIKeyMNCPBVBEXYSOPO-RNEMCHBDSA-N
XLogP3.51
TPSA165.65 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.69
LogP ≤ 53.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-5-amino-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1,5-dioxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 100919283
benzyl N-[(2S)-1-[[(2S)-1-[[(E,4S)-7-amino-1-(2,5-dihydropyrrol-1-yl)-1,7-dioxohept-2-en-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478174
ethyl (E,4S)-7-amino-4-[[(2S)-3-(4-ethoxyphenyl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478255
benzyl N-[(2S)-1-[[(2S)-1-[[(1E,2S)-5-amino-5-oxo-1-(2-oxooxolan-3-ylidene)pentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 6478204
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
ethyl (E,4S)-7-amino-4-[[(2S)-3-(1H-imidazol-2-yl)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoyl]amino]-7-oxohept-2-enoate
CID 6478313
(4S)-6-methyl-4-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]hept-2-enoic acid
CID 139914099
2-[[5-amino-2-[[2-[(2-amino-4-methylpentanoyl)amino]-3-phenylpropanoyl]amino]-5-oxopentanoyl]amino]-4-methylpentanoic acid
CID 18299668
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2R)-1-oxo-3-phenylpropan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10346223
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
5-amino-2-[[2-[[2-[(2-amino-4-methylpentanoyl)amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoic acid
CID 18298613
tert-butyl (2S)-5-amino-2-[[(2S)-2-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-3-phenylpropanoyl]amino]-5-oxopentanoate
CID 177315906

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478199) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H](/C=C/c1cocn1)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is MNCPBVBEXYSOPO-RNEMCHBDSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-22(2)17-27(37-32(41)43-19-24-11-7-4-8-12-24)31(40)36-28(18-23-9-5-3-6-10-23)30(39)35-25(15-16-29(33)38)13-14-26-20-42-21-34-26/h3-14,20-22,25,27-28H,15-19H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b14-13+/t25-,27+,28+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 589.69 g/mol, XLogP of 3.51, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,3-oxazol-4-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 6478199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).