benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

C22H32N6O4 — CID 20791306

IUPACbenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-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)Cn1cnnn1
InChIInChI=1S/C22H32N6O4/c1-15(2)10-18(20(29)12-28-14-23-26-27-28)24-21(30)19(11-16(3)4)25-22(31)32-13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13H2,1-4H3,(H,24,30)(H,25,31)/t18-,19-/m0/s1
InChIKeyYVYRPMDWHHXCAB-OALUTQOASA-N
MW444.54 g/mol
LogP2.11
Rot. Bonds12

About benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate

benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (PubChem CID 20791306) has the molecular formula C22H32N6O4 and a molecular weight of 444.54 g/mol. Its IUPAC name is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-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-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate
PubChem CID20791306
Molecular FormulaC22H32N6O4
Molecular Weight444.54 g/mol
Exact Mass444.25
IUPAC Namebenzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-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)Cn1cnnn1
InChIInChI=1S/C22H32N6O4/c1-15(2)10-18(20(29)12-28-14-23-26-27-28)24-21(30)19(11-16(3)4)25-22(31)32-13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13H2,1-4H3,(H,24,30)(H,25,31)/t18-,19-/m0/s1
InChIKeyYVYRPMDWHHXCAB-OALUTQOASA-N
XLogP2.11
TPSA128.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

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-[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
(2S)-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoic acid
CID 6992475
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
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-[[(1R)-1-ethylsulfanyl-3-methylbutyl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 59906409
benzyl N-[(2S)-4-methyl-1-[[(2S)-4-methyl-1-oxo-1-[[(2S)-1-oxobutan-2-yl]amino]pentan-2-yl]amino]-1-oxopentan-2-yl]carbamate
CID 59117854
(2S)-2-[[(2S)-4-methyl-2-[[(2S)-4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]pentanoyl]amino]pentanedioic acid
CID 102001257
4-methyl-2-[2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoylamino]pentanoic acid
CID 70145371
methyl 3-hydroxy-2-[[4-methyl-2-(phenylmethoxycarbonylamino)pentanoyl]amino]propanoate
CID 4100748
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-2-oxo-1-(tetrazol-1-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-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate (CID 20791306) is benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-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-(tetrazol-1-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-(tetrazol-1-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)Cn1cnnn1.
What is the InChIKey of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
The InChIKey is YVYRPMDWHHXCAB-OALUTQOASA-N. The full InChI is InChI=1S/C22H32N6O4/c1-15(2)10-18(20(29)12-28-14-23-26-27-28)24-21(30)19(11-16(3)4)25-22(31)32-13-17-8-6-5-7-9-17/h5-9,14-16,18-19H,10-13H2,1-4H3,(H,24,30)(H,25,31)/t18-,19-/m0/s1.
What are the key properties of benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate?
benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate has a molecular weight of 444.54 g/mol, XLogP of 2.11, 12 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-4-methyl-1-[[(3S)-5-methyl-2-oxo-1-(tetrazol-1-yl)hexan-3-yl]amino]-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 20791306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).