benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C32H39N5O6 — CID 6478200

IUPACbenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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/c1ccno1)CCC(N)=O
InChIInChI=1S/C32H39N5O6/c1-22(2)19-27(37-32(41)42-21-24-11-7-4-8-12-24)31(40)36-28(20-23-9-5-3-6-10-23)30(39)35-25(14-16-29(33)38)13-15-26-17-18-34-43-26/h3-13,15,17-18,22,25,27-28H,14,16,19-21H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b15-13+/t25-,27+,28+/m1/s1
InChIKeySMSVZAATDLJXKP-VRELBKMMSA-N
MW589.69 g/mol
LogP3.51
Rot. Bonds16

About benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 6478200) 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-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID6478200
Molecular FormulaC32H39N5O6
Molecular Weight589.69 g/mol
Exact Mass589.29
IUPAC Namebenzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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/c1ccno1)CCC(N)=O
InChIInChI=1S/C32H39N5O6/c1-22(2)19-27(37-32(41)42-21-24-11-7-4-8-12-24)31(40)36-28(20-23-9-5-3-6-10-23)30(39)35-25(14-16-29(33)38)13-15-26-17-18-34-43-26/h3-13,15,17-18,22,25,27-28H,14,16,19-21H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b15-13+/t25-,27+,28+/m1/s1
InChIKeySMSVZAATDLJXKP-VRELBKMMSA-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-(1,2-oxazol-5-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

N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639666
[(S)-1-((S)-1-{(S)-1-Formyl-2-[(isoxazole-5-carbonyl)-amino]-ethylcarbamoyl}-2-phenyl-ethylcarbamoyl)-3-methyl-butyl]-carbamic acid benzyl ester
CID 516008
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-(3-oxospiro[2-benzofuran-1,4'-piperidine]-1'-yl)pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640610
N-[(2S)-1-[[(2S,3S)-1-[(2-butan-2-yloxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71511553
N-[(2R)-1-[[(2S)-1-[[4-(aminomethyl)phenyl]methylamino]-1-oxo-3-phenylpropan-2-yl]amino]-3-(4-ethoxyphenyl)-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 71499167
ethyl (E,4S)-4-[[(2S)-2-[[(2S)-3-methyl-2-[(5-methylisoxazole-3-carbonyl)amino]butanoyl]amino]-3-phenyl-propanoyl]amino]-5-phenyl-pent-2-enoate
CID 15959300
benzyl N-[(2S)-1-(1,2-oxazol-4-ylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 145967290
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-3-methyl-1-oxo-1-[(2-propan-2-yloxyphenyl)methylamino]pentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639803
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(2-methoxyphenyl)methyl-methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56640399
N-[(2S)-1-[[(2S,3S)-1-(benzylamino)-3-methyl-1-oxopentan-2-yl]amino]-3-cyclohexyl-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639665
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(3-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639732
N-[(2S)-3-cyclohexyl-1-[[(2S,3S)-1-[(4-methoxyphenyl)methylamino]-3-methyl-1-oxopentan-2-yl]amino]-1-oxopropan-2-yl]-1,2-oxazole-5-carboxamide
CID 56639733

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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-(1,2-oxazol-5-yl)-6-oxohex-1-en-3-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 6478200) is benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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-(1,2-oxazol-5-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-(1,2-oxazol-5-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/c1ccno1)CCC(N)=O.
What is the InChIKey of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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 SMSVZAATDLJXKP-VRELBKMMSA-N. The full InChI is InChI=1S/C32H39N5O6/c1-22(2)19-27(37-32(41)42-21-24-11-7-4-8-12-24)31(40)36-28(20-23-9-5-3-6-10-23)30(39)35-25(14-16-29(33)38)13-15-26-17-18-34-43-26/h3-13,15,17-18,22,25,27-28H,14,16,19-21H2,1-2H3,(H2,33,38)(H,35,39)(H,36,40)(H,37,41)/b15-13+/t25-,27+,28+/m1/s1.
What are the key properties of benzyl N-[(2S)-1-[[(2S)-1-[[(E,3S)-6-amino-1-(1,2-oxazol-5-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-(1,2-oxazol-5-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-(1,2-oxazol-5-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 6478200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).