tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

C25H41N3O4 — CID 69001141

IUPACtert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC1C(C)CCN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C25H41N3O4/c1-17(2)14-20(26-24(31)32-25(4,5)6)23(30)27-22-18(3)12-13-28(16-21(22)29)15-19-10-8-7-9-11-19/h7-11,17-18,20-22,29H,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18?,20?,21-,22?/m0/s1
InChIKeyJCTVUWRMJQPVNZ-VREUKHJZSA-N
MW447.62 g/mol
LogP3.31
Rot. Bonds7

About tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate

tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (PubChem CID 69001141) has the molecular formula C25H41N3O4 and a molecular weight of 447.62 g/mol. Its IUPAC name is tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
PubChem CID69001141
Molecular FormulaC25H41N3O4
Molecular Weight447.62 g/mol
Exact Mass447.31
IUPAC Nametert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC1C(C)CCN(Cc2ccccc2)C[C@@H]1O
InChIInChI=1S/C25H41N3O4/c1-17(2)14-20(26-24(31)32-25(4,5)6)23(30)27-22-18(3)12-13-28(16-21(22)29)15-19-10-8-7-9-11-19/h7-11,17-18,20-22,29H,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18?,20?,21-,22?/m0/s1
InChIKeyJCTVUWRMJQPVNZ-VREUKHJZSA-N
XLogP3.31
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.62
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl N-[1-[(1-benzylpyrrolidin-3-yl)amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 18717996
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
tert-butyl N-[(3R,4R)-1-benzyl-3-methylpiperidin-4-yl]carbamate
CID 69019941
tert-butyl N-[(3R)-1-benzylpyrrolidin-3-yl]carbamate
CID 10286119
tert-butyl N-(4-amino-1-benzylpiperidin-3-yl)carbamate
CID 123824709
tert-butyl N-[1-(cyclopropylamino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 24689176
tert-butyl N-[(1S)-1-(1-benzylpyrrolidin-3-yl)propyl]carbamate
CID 10358533
tert-butyl N-[1-[[1-[(3-methoxyphenyl)methyl]piperidin-4-yl]amino]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 55982499
tert-butyl N-[1-(1-benzyl-4-methylpyrrolidin-3-yl)ethyl]carbamate
CID 69076839
tert-butyl N-[(3R,4R)-1-benzyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-3-yl]carbamate
CID 11784143
tert-butyl N-[(2S)-1-[6-hydroxy-4-[(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]-4-phenylbutanoyl]-1,4-diazepan-1-yl]-1-oxo-4-phenylbutan-2-yl]carbamate
CID 139822148
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate (CID 69001141) is tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is CC(C)CC(NC(=O)OC(C)(C)C)C(=O)NC1C(C)CCN(Cc2ccccc2)C[C@@H]1O.
What is the InChIKey of tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
The InChIKey is JCTVUWRMJQPVNZ-VREUKHJZSA-N. The full InChI is InChI=1S/C25H41N3O4/c1-17(2)14-20(26-24(31)32-25(4,5)6)23(30)27-22-18(3)12-13-28(16-21(22)29)15-19-10-8-7-9-11-19/h7-11,17-18,20-22,29H,12-16H2,1-6H3,(H,26,31)(H,27,30)/t18?,20?,21-,22?/m0/s1.
What are the key properties of tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate?
tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate has a molecular weight of 447.62 g/mol, XLogP of 3.31, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[[(3S)-1-benzyl-3-hydroxy-5-methylazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate is sourced from PubChem (CID 69001141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).