benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C33H51N5O8 — CID 20791294

IUPACbenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c([C@H](CC(C)C)NC(=O)OC(C)(C)C)noc1=O
InChIInChI=1S/C33H51N5O8/c1-20(2)15-24(34-29(40)26(17-22(5)6)36-30(41)44-19-23-13-11-10-12-14-23)27(39)18-38-28(37-46-32(38)43)25(16-21(3)4)35-31(42)45-33(7,8)9/h10-14,20-22,24-26H,15-19H2,1-9H3,(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-/m0/s1
InChIKeyVOYRNHXTBOKNCB-GSDHBNRESA-N
MW645.80 g/mol
LogP4.89
Rot. Bonds16

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 20791294) has the molecular formula C33H51N5O8 and a molecular weight of 645.80 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID20791294
Molecular FormulaC33H51N5O8
Molecular Weight645.80 g/mol
Exact Mass645.37
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c([C@H](CC(C)C)NC(=O)OC(C)(C)C)noc1=O
InChIInChI=1S/C33H51N5O8/c1-20(2)15-24(34-29(40)26(17-22(5)6)36-30(41)44-19-23-13-11-10-12-14-23)27(39)18-38-28(37-46-32(38)43)25(16-21(3)4)35-31(42)45-33(7,8)9/h10-14,20-22,24-26H,15-19H2,1-9H3,(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-/m0/s1
InChIKeyVOYRNHXTBOKNCB-GSDHBNRESA-N
XLogP4.89
TPSA170.86 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds16
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500645.80
LogP ≤ 54.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate with MolForge

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Related Compounds

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-oxo-3-(3-phenylmethoxyphenyl)-1,2,4-oxadiazol-4-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791297
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-oxo-3-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-4-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate;molecular hydrogen
CID 158486586
benzyl N-[(2S)-4-methyl-1-[2-[(2-methylpropan-2-yl)oxycarbonyl]hydrazinyl]-1-oxopentan-2-yl]carbamate
CID 162739094
benzyl N-[4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]carbamate
CID 175450786
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791306
ditert-butyl (2S)-2-[[(2S)-4-methyl-2-[[(2S)-3-phenyl-2-(phenylmethoxycarbonylamino)propanoyl]amino]pentanoyl]amino]pentanedioate
CID 15017960
benzyl N-[(2S)-1-[[(2S)-1-[[(3S)-1-hydroxy-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 67703494
benzyl (3R)-4-amino-3-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]-4-oxobutanoate
CID 70618534
benzyl N-[(2S)-4-methyl-1-[3-[(2-methylpropan-2-yl)oxycarbonylamino]propylamino]-1-oxopentan-2-yl]carbamate
CID 10502292
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 124647044
benzyl (2R)-2-[[(2S)-4-methyl-2-[[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]amino]pentanoyl]amino]-3-phenylpropanoate
CID 125276559
benzyl N-[(2S)-4-methyl-1-[[5-methyl-2-oxo-1-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 23531837

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 20791294) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c([C@H](CC(C)C)NC(=O)OC(C)(C)C)noc1=O.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is VOYRNHXTBOKNCB-GSDHBNRESA-N. The full InChI is InChI=1S/C33H51N5O8/c1-20(2)15-24(34-29(40)26(17-22(5)6)36-30(41)44-19-23-13-11-10-12-14-23)27(39)18-38-28(37-46-32(38)43)25(16-21(3)4)35-31(42)45-33(7,8)9/h10-14,20-22,24-26H,15-19H2,1-9H3,(H,34,40)(H,35,42)(H,36,41)/t24-,25-,26-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 645.80 g/mol, XLogP of 4.89, 16 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-1-[3-[(1S)-3-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-5-oxo-1,2,4-oxadiazol-4-yl]-2-oxohexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20791294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).