tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

C22H36N4O6S — CID 10791044

IUPACtert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C22H36N4O6S/c1-15(2)13-17(25-21(29)32-22(3,4)5)20(28)24-16-9-8-12-26(14-18(16)27)33(30,31)19-10-6-7-11-23-19/h6-7,10-11,15-18,27H,8-9,12-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,17-,18?/m0/s1
InChIKeyQEGROKBHDPBZGR-ADKAHSJRSA-N
MW484.62 g/mol
LogP1.65
Rot. Bonds7

About tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 10791044) has the molecular formula C22H36N4O6S and a molecular weight of 484.62 g/mol. Its IUPAC name is tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID10791044
Molecular FormulaC22H36N4O6S
Molecular Weight484.62 g/mol
Exact Mass484.24
IUPAC Nametert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O
InChIInChI=1S/C22H36N4O6S/c1-15(2)13-17(25-21(29)32-22(3,4)5)20(28)24-16-9-8-12-26(14-18(16)27)33(30,31)19-10-6-7-11-23-19/h6-7,10-11,15-18,27H,8-9,12-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,17-,18?/m0/s1
InChIKeyQEGROKBHDPBZGR-ADKAHSJRSA-N
XLogP1.65
TPSA137.93 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 51.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl N-[(2S)-1-[(3-hydroxy-5-methyl-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 11591391
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]furan-2-carboxamide
CID 54279097
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]quinoline-2-carboxamide
CID 91312639
N-[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]-4-methyl-2-[(1-oxidopyridin-1-ium-2-yl)sulfonylamino]pentanamide
CID 91076458
(2S)-2-amino-N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)-3-methylpentanamide
CID 69310541
5,6-difluoro-N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 91249647
tert-butyl N-[(3R,4R)-3-fluoro-1-pyridin-2-ylsulfonylpiperidin-4-yl]carbamate
CID 176655631
N-(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)pentanamide
CID 141047356
N-[1-[[(3S)-3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl]amino]-1-oxohexan-2-yl]quinoline-2-carboxamide
CID 54207192
benzyl 4-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-hydroxyazepane-1-carboxylate;benzyl 3-hydroxy-4-[[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]azepane-1-carboxylate
CID 159298637
N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-3-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 131726980
N-[4-methyl-1-oxo-1-[[(4S)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]quinoline-3-carboxamide
CID 54302244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 10791044) is tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)C(=O)NC1CCCN(S(=O)(=O)c2ccccn2)CC1O.
What is the InChIKey of tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is QEGROKBHDPBZGR-ADKAHSJRSA-N. The full InChI is InChI=1S/C22H36N4O6S/c1-15(2)13-17(25-21(29)32-22(3,4)5)20(28)24-16-9-8-12-26(14-18(16)27)33(30,31)19-10-6-7-11-23-19/h6-7,10-11,15-18,27H,8-9,12-14H2,1-5H3,(H,24,28)(H,25,29)/t16?,17-,18?/m0/s1.
What are the key properties of tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 484.62 g/mol, XLogP of 1.65, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(2S)-1-[(3-hydroxy-1-pyridin-2-ylsulfonylazepan-4-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 10791044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).