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

C37H47N7O8 — CID 100919283

IUPACbenzyl 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
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](/C=C/c1ccno1)CCC(N)=O
InChIInChI=1S/C37H47N7O8/c1-24(2)21-30(44-37(50)51-23-26-11-7-4-8-12-26)35(48)43-31(22-25-9-5-3-6-10-25)36(49)42-29(16-18-33(39)46)34(47)41-27(14-17-32(38)45)13-15-28-19-20-40-52-28/h3-13,15,19-20,24,27,29-31H,14,16-18,21-23H2,1-2H3,(H2,38,45)(H2,39,46)(H,41,47)(H,42,49)(H,43,48)(H,44,50)/b15-13+/t27-,29+,30+,31+/m1/s1
InChIKeyZKLPVADYZBFANX-NRWDMNCBSA-N
MW717.82 g/mol
LogP2.26
Rot. Bonds21

About 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

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 (PubChem CID 100919283) has the molecular formula C37H47N7O8 and a molecular weight of 717.82 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID100919283
Molecular FormulaC37H47N7O8
Molecular Weight717.82 g/mol
Exact Mass717.35
IUPAC Namebenzyl 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
SMILESCC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](/C=C/c1ccno1)CCC(N)=O
InChIInChI=1S/C37H47N7O8/c1-24(2)21-30(44-37(50)51-23-26-11-7-4-8-12-26)35(48)43-31(22-25-9-5-3-6-10-25)36(49)42-29(16-18-33(39)46)34(47)41-27(14-17-32(38)45)13-15-28-19-20-40-52-28/h3-13,15,19-20,24,27,29-31H,14,16-18,21-23H2,1-2H3,(H2,38,45)(H2,39,46)(H,41,47)(H,42,49)(H,43,48)(H,44,50)/b15-13+/t27-,29+,30+,31+/m1/s1
InChIKeyZKLPVADYZBFANX-NRWDMNCBSA-N
XLogP2.26
TPSA237.84 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500717.82
LogP ≤ 52.26
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

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
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
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
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
(E,4S)-7-ethoxy-4-[[(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-5-enoic acid
CID 6478234
methyl (2S)-2-[[(2S)-5-amino-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-phenylpropanoate
CID 14127737
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)-1-[[(2S)-1-[[(2S)-4-fluoro-3-oxo-1-phenylbutan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 102330816
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
ethyl (E,4S)-7-amino-4-[[(2S)-2-[[(2S)-6-amino-2-(phenylmethoxycarbonylamino)hexanoyl]amino]-3-phenylpropanoyl]amino]-7-oxohept-2-enoate
CID 6478282

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)OCc1ccccc1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCC(N)=O)C(=O)N[C@H](/C=C/c1ccno1)CCC(N)=O.
What is the InChIKey of 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?
The InChIKey is ZKLPVADYZBFANX-NRWDMNCBSA-N. The full InChI is InChI=1S/C37H47N7O8/c1-24(2)21-30(44-37(50)51-23-26-11-7-4-8-12-26)35(48)43-31(22-25-9-5-3-6-10-25)36(49)42-29(16-18-33(39)46)34(47)41-27(14-17-32(38)45)13-15-28-19-20-40-52-28/h3-13,15,19-20,24,27,29-31H,14,16-18,21-23H2,1-2H3,(H2,38,45)(H2,39,46)(H,41,47)(H,42,49)(H,43,48)(H,44,50)/b15-13+/t27-,29+,30+,31+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 717.82 g/mol, XLogP of 2.26, 21 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 100919283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).