benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate

C27H33N3O3 — CID 90248950

IUPACbenzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate
SMILESC[C@@H](CCc1ccc(CCCCNNC(=O)OCc2ccccc2)c2ccccc12)C(N)=O
InChIInChI=1S/C27H33N3O3/c1-20(26(28)31)14-15-23-17-16-22(24-12-5-6-13-25(23)24)11-7-8-18-29-30-27(32)33-19-21-9-3-2-4-10-21/h2-6,9-10,12-13,16-17,20,29H,7-8,11,14-15,18-19H2,1H3,(H2,28,31)(H,30,32)/t20-/m0/s1
InChIKeyYRRQEVKNCMOKFY-FQEVSTJZSA-N
MW447.58 g/mol
LogP4.65
Rot. Bonds12

About benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate

benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate (PubChem CID 90248950) has the molecular formula C27H33N3O3 and a molecular weight of 447.58 g/mol. Its IUPAC name is benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate
PubChem CID90248950
Molecular FormulaC27H33N3O3
Molecular Weight447.58 g/mol
Exact Mass447.25
IUPAC Namebenzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate
SMILESC[C@@H](CCc1ccc(CCCCNNC(=O)OCc2ccccc2)c2ccccc12)C(N)=O
InChIInChI=1S/C27H33N3O3/c1-20(26(28)31)14-15-23-17-16-22(24-12-5-6-13-25(23)24)11-7-8-18-29-30-27(32)33-19-21-9-3-2-4-10-21/h2-6,9-10,12-13,16-17,20,29H,7-8,11,14-15,18-19H2,1H3,(H2,28,31)(H,30,32)/t20-/m0/s1
InChIKeyYRRQEVKNCMOKFY-FQEVSTJZSA-N
XLogP4.65
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.58
LogP ≤ 54.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

benzyl N-[(2S)-1-amino-1-oxo-4-(4-pentylnaphthalen-1-yl)butan-2-yl]carbamate
CID 118465092
5-(2-phenylmethoxycarbonylhydrazinyl)pentylphosphonic acid
CID 70073702
(2S)-2-methyl-4-phenylbutanamide;molecular hydrogen
CID 143947472
(2S)-2-methyl-5-(phenylmethoxycarbonylamino)pentanoic acid
CID 67585772
benzyl N-(6-methylheptyl)carbamate
CID 59918495
(2R)-2-methyl-6-(phenylmethoxycarbonylamino)hexanoic acid;propane
CID 158989140
(2S)-2-[[(2S)-1-amino-1-oxo-4-phenylbutan-2-yl]amino]-6-(phenylmethoxycarbonylamino)hexanoic acid
CID 54501952
benzyl N-[(2S)-2-[7-[[(2S)-1-oxo-1-(phenylmethoxycarbonylamino)propan-2-yl]amino]heptylamino]propanoyl]carbamate
CID 123365033
benzyl N-[1-oxo-3-phenyl-1-(4-phenylbutylamino)propan-2-yl]carbamate
CID 141145245
benzyl N-[(5S)-6-amino-5-[[(2S)-2-methyl-3-phenylpropanoyl]amino]-6-oxohexyl]carbamate
CID 126709502
benzyl N-(2-amino-2-oxoethyl)carbamate;2-methylpropane
CID 169191565
benzyl N-(carbamoylamino)carbamate
CID 141421180

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate?
The IUPAC name of benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate (CID 90248950) is benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate.
What is the SMILES notation for benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate?
The canonical SMILES for benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate is C[C@@H](CCc1ccc(CCCCNNC(=O)OCc2ccccc2)c2ccccc12)C(N)=O.
What is the InChIKey of benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate?
The InChIKey is YRRQEVKNCMOKFY-FQEVSTJZSA-N. The full InChI is InChI=1S/C27H33N3O3/c1-20(26(28)31)14-15-23-17-16-22(24-12-5-6-13-25(23)24)11-7-8-18-29-30-27(32)33-19-21-9-3-2-4-10-21/h2-6,9-10,12-13,16-17,20,29H,7-8,11,14-15,18-19H2,1H3,(H2,28,31)(H,30,32)/t20-/m0/s1.
What are the key properties of benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate?
benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate has a molecular weight of 447.58 g/mol, XLogP of 4.65, 12 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-[4-[(3S)-4-amino-3-methyl-4-oxobutyl]naphthalen-1-yl]butylamino]carbamate is sourced from PubChem (CID 90248950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).