benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate

C27H35N3O3 — CID 122427898

IUPACbenzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(2)25(28-27(32)33-19-22-11-7-4-8-12-22)26(31)30-17-23-13-24(18-30)16-29(15-23)14-21-9-5-3-6-10-21/h3-12,20,23-25H,13-19H2,1-2H3,(H,28,32)/t23?,24?,25-/m0/s1
InChIKeyJZOQVYIOIRJUOO-STEQJIOHSA-N
MW449.60 g/mol
LogP3.92
Rot. Bonds7

About benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 122427898) has the molecular formula C27H35N3O3 and a molecular weight of 449.60 g/mol. Its IUPAC name is benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID122427898
Molecular FormulaC27H35N3O3
Molecular Weight449.60 g/mol
Exact Mass449.27
IUPAC Namebenzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1
InChIInChI=1S/C27H35N3O3/c1-20(2)25(28-27(32)33-19-22-11-7-4-8-12-22)26(31)30-17-23-13-24(18-30)16-29(15-23)14-21-9-5-3-6-10-21/h3-12,20,23-25H,13-19H2,1-2H3,(H,28,32)/t23?,24?,25-/m0/s1
InChIKeyJZOQVYIOIRJUOO-STEQJIOHSA-N
XLogP3.92
TPSA61.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl N-[(2S)-1-[4-[(2R)-2-hydroxypropyl]piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 86803179
benzyl N-[(2S)-1-[4-(2-chlorophenyl)piperazin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 27535993
methyl (2S,4R)-4-hydroxy-1-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]pyrrolidine-2-carboxylate
CID 126679490
benzyl N-[(2R)-3-methyl-1-oxo-1-(4-pyrimidin-2-ylpiperazin-1-yl)butan-2-yl]carbamate
CID 51641910
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[(2R)-1-[2-[(1R)-1-hydroxy-2-methylpropyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 67947010
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
benzyl N-[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]carbamate
CID 3713871
[1-(4-benzylpiperazin-1-yl)-3-methyl-1-oxobutan-2-yl]carbamic acid
CID 22016527
chloromethyl 4-[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]oxycyclohexane-1-carboxylate
CID 23387569
benzyl N-(3-methylbutan-2-yl)carbamate;ethane
CID 145481818
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129

Frequently Asked Questions

What is the IUPAC name of benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate (CID 122427898) is benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)[C@H](NC(=O)OCc1ccccc1)C(=O)N1CC2CC(CN(Cc3ccccc3)C2)C1.
What is the InChIKey of benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is JZOQVYIOIRJUOO-STEQJIOHSA-N. The full InChI is InChI=1S/C27H35N3O3/c1-20(2)25(28-27(32)33-19-22-11-7-4-8-12-22)26(31)30-17-23-13-24(18-30)16-29(15-23)14-21-9-5-3-6-10-21/h3-12,20,23-25H,13-19H2,1-2H3,(H,28,32)/t23?,24?,25-/m0/s1.
What are the key properties of benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 449.60 g/mol, XLogP of 3.92, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(2S)-1-(7-benzyl-3,7-diazabicyclo[3.3.1]nonan-3-yl)-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 122427898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).