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

C29H41N5O6 — CID 158486586

IUPACbenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(Cc2ccccn2)noc1=O.[H][H].[H][H]
InChIInChI=1S/C29H37N5O6.2H2/c1-19(2)14-23(25(35)17-34-26(33-40-29(34)38)16-22-12-8-9-13-30-22)31-27(36)24(15-20(3)4)32-28(37)39-18-21-10-6-5-7-11-21;;/h5-13,19-20,23-24H,14-18H2,1-4H3,(H,31,36)(H,32,37);2*1H/t23-,24-;;/m0../s1
InChIKeyHIEDAVJQCUDGFM-WLKYSPGFSA-N
MW555.68 g/mol
LogP3.76
Rot. Bonds14

About 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

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 (PubChem CID 158486586) has the molecular formula C29H41N5O6 and a molecular weight of 555.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl 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
PubChem CID158486586
Molecular FormulaC29H41N5O6
Molecular Weight555.68 g/mol
Exact Mass555.31
IUPAC Namebenzyl 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
SMILESCC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(Cc2ccccn2)noc1=O.[H][H].[H][H]
InChIInChI=1S/C29H37N5O6.2H2/c1-19(2)14-23(25(35)17-34-26(33-40-29(34)38)16-22-12-8-9-13-30-22)31-27(36)24(15-20(3)4)32-28(37)39-18-21-10-6-5-7-11-21;;/h5-13,19-20,23-24H,14-18H2,1-4H3,(H,31,36)(H,32,37);2*1H/t23-,24-;;/m0../s1
InChIKeyHIEDAVJQCUDGFM-WLKYSPGFSA-N
XLogP3.76
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.68
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 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 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-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)-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
[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)-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
methyl (2S)-4-methyl-2-[[(2R)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoate
CID 7237625
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
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
benzyl N-[(2R)-4-amino-1-[[(2R)-4-methyl-1-(methylamino)-1-oxopentan-2-yl]amino]-1,4-dioxobutan-2-yl]carbamate
CID 7224871
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-[5-(3-phenylpropyl)tetrazol-1-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
CID 20791280
4-methyl-2-[[2-[[5-[(2-methylpropan-2-yl)oxy]-5-oxo-2-(phenylmethoxycarbonylamino)pentanoyl]amino]-3-pyridin-2-ylpropanoyl]amino]pentanoic acid
CID 90876921

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@H](NC(=O)[C@H](CC(C)C)NC(=O)OCc1ccccc1)C(=O)Cn1c(Cc2ccccn2)noc1=O.[H][H].[H][H].
What is the InChIKey of 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?
The InChIKey is HIEDAVJQCUDGFM-WLKYSPGFSA-N. The full InChI is InChI=1S/C29H37N5O6.2H2/c1-19(2)14-23(25(35)17-34-26(33-40-29(34)38)16-22-12-8-9-13-30-22)31-27(36)24(15-20(3)4)32-28(37)39-18-21-10-6-5-7-11-21;;/h5-13,19-20,23-24H,14-18H2,1-4H3,(H,31,36)(H,32,37);2*1H/t23-,24-;;/m0../s1.
What are the key properties of 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?
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 has a molecular weight of 555.68 g/mol, XLogP of 3.76, 14 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-(pyridin-2-ylmethyl)-1,2,4-oxadiazol-4-yl]hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate;molecular hydrogen is sourced from PubChem (CID 158486586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).