benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

C24H31N5O3 — CID 5135401

IUPACbenzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)n1nnc2ccccc21
InChIInChI=1S/C24H31N5O3/c1-16(2)14-21(29-20-13-9-8-12-19(20)27-28-29)25-23(30)22(17(3)4)26-24(31)32-15-18-10-6-5-7-11-18/h5-13,16-17,21-22H,14-15H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyBSZIDKCRVIBXNL-UHFFFAOYSA-N
MW437.54 g/mol
LogP4.04
Rot. Bonds9

About benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (PubChem CID 5135401) has the molecular formula C24H31N5O3 and a molecular weight of 437.54 g/mol. Its IUPAC name is benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
PubChem CID5135401
Molecular FormulaC24H31N5O3
Molecular Weight437.54 g/mol
Exact Mass437.24
IUPAC Namebenzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
SMILESCC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)n1nnc2ccccc21
InChIInChI=1S/C24H31N5O3/c1-16(2)14-21(29-20-13-9-8-12-19(20)27-28-29)25-23(30)22(17(3)4)26-24(31)32-15-18-10-6-5-7-11-18/h5-13,16-17,21-22H,14-15H2,1-4H3,(H,25,30)(H,26,31)
InChIKeyBSZIDKCRVIBXNL-UHFFFAOYSA-N
XLogP4.04
TPSA98.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

benzyl N-[1-(benzotriazol-2-yl)-3-methylbutyl]carbamate
CID 3517933
benzyl N-[(2S)-3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]carbamate
CID 70701209
(2S)-3-methyl-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoic acid
CID 7019129
benzyl (2S)-2-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoate
CID 15929373
benzyl N-[(2R)-1-[[(2R)-1-hydrazinyl-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 154094352
benzyl N-[(2S)-3-methyl-1-oxo-1-[[(2S)-3-oxobutan-2-yl]amino]butan-2-yl]carbamate
CID 70956192
benzyl N-[(2S)-1-[[(2S)-1-[[(2R)-1-amino-4-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]carbamate
CID 71348774
methyl 2-[[3-hydroxy-2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]butanoyl]amino]-4-methylpentanoate
CID 561751
benzyl (3R)-4-amino-3-[[(2S)-3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]-4-oxobutanoate
CID 26794712
2-[[3-methyl-2-(phenylmethoxycarbonylamino)butanoyl]amino]propanoylazanide;yttrium(3+)
CID 18725857
methyl 3-methyl-2-(phenylmethoxycarbonylamino)butanoate
CID 12675847
benzyl N-[1-(benzotriazol-1-yl)-2-(2-benzoylanilino)-2-oxoethyl]carbamate
CID 10029167

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate (CID 5135401) is benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is CC(C)CC(NC(=O)C(NC(=O)OCc1ccccc1)C(C)C)n1nnc2ccccc21.
What is the InChIKey of benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
The InChIKey is BSZIDKCRVIBXNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N5O3/c1-16(2)14-21(29-20-13-9-8-12-19(20)27-28-29)25-23(30)22(17(3)4)26-24(31)32-15-18-10-6-5-7-11-18/h5-13,16-17,21-22H,14-15H2,1-4H3,(H,25,30)(H,26,31).
What are the key properties of benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate has a molecular weight of 437.54 g/mol, XLogP of 4.04, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[[1-(benzotriazol-1-yl)-3-methylbutyl]amino]-3-methyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 5135401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).