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

C36H42N4O7 — CID 20791297

IUPACbenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(-c2cccc(OCc3ccccc3)c2)noc1=O
InChIInChI=1S/C36H42N4O7/c1-24(2)18-30(37-34(42)31(19-25(3)4)38-35(43)46-23-27-14-9-6-10-15-27)32(41)21-40-33(39-47-36(40)44)28-16-11-17-29(20-28)45-22-26-12-7-5-8-13-26/h5-17,20,24-25,30-31H,18-19,21-23H2,1-4H3,(H,37,42)(H,38,43)/t30-,31-/m0/s1
InChIKeyCPPJKUVMNAHKFH-CONSDPRKSA-N
MW642.75 g/mol
LogP5.52
Rot. Bonds16

About 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

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 (PubChem CID 20791297) has the molecular formula C36H42N4O7 and a molecular weight of 642.75 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID20791297
Molecular FormulaC36H42N4O7
Molecular Weight642.75 g/mol
Exact Mass642.31
IUPAC Namebenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(-c2cccc(OCc3ccccc3)c2)noc1=O
InChIInChI=1S/C36H42N4O7/c1-24(2)18-30(37-34(42)31(19-25(3)4)38-35(43)46-23-27-14-9-6-10-15-27)32(41)21-40-33(39-47-36(40)44)28-16-11-17-29(20-28)45-22-26-12-7-5-8-13-26/h5-17,20,24-25,30-31H,18-19,21-23H2,1-4H3,(H,37,42)(H,38,43)/t30-,31-/m0/s1
InChIKeyCPPJKUVMNAHKFH-CONSDPRKSA-N
XLogP5.52
TPSA141.76 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.75
LogP ≤ 55.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

[4-[(dimethylamino)methyl]phenyl]methyl N-[(2S)-1-[[(3S)-1-[3-(3-fluorophenyl)-5-oxo-1,2,4-oxadiazol-4-yl]-5-methyl-2-oxohexan-3-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 90991483
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-[[(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
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylphenyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791265
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 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
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(4-phenylphenyl)tetrazol-2-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791268
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
benzyl N-[(4S,7R)-2,9-dimethyl-7-[[(3S)-5-methyl-2-oxohexan-3-yl]carbamoyl]-5-oxodecan-4-yl]carbamate
CID 58473080
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(1,2,3,5-tetrahydro-1,4-benzodiazepin-4-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 10142867
benzyl N-[(2S)-1-[[(2S)-1-(4-ethyl-5-oxo-1,3,4-oxadiazol-2-yl)-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10183941
benzyl N-[(2R)-4-methyl-1-[[(2S)-4-methyl-1-[[(2R)-4-methyl-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 45104083

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(-c2cccc(OCc3ccccc3)c2)noc1=O.
What is the InChIKey of 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?
The InChIKey is CPPJKUVMNAHKFH-CONSDPRKSA-N. The full InChI is InChI=1S/C36H42N4O7/c1-24(2)18-30(37-34(42)31(19-25(3)4)38-35(43)46-23-27-14-9-6-10-15-27)32(41)21-40-33(39-47-36(40)44)28-16-11-17-29(20-28)45-22-26-12-7-5-8-13-26/h5-17,20,24-25,30-31H,18-19,21-23H2,1-4H3,(H,37,42)(H,38,43)/t30-,31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 642.75 g/mol, XLogP of 5.52, 16 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 20791297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).