(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide

C26H29BrN2O3 — CID 100732269

IUPAC(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C26H29BrN2O3/c1-4-22(26(31)28-18(2)3)29(16-19-10-6-5-7-11-19)24(30)17-32-23-15-14-20-12-8-9-13-21(20)25(23)27/h5-15,18,22H,4,16-17H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyAWJFPRSXFUYBKZ-QFIPXVFZSA-N
MW497.43 g/mol
LogP5.31
Rot. Bonds9

About (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide

(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide (PubChem CID 100732269) has the molecular formula C26H29BrN2O3 and a molecular weight of 497.43 g/mol. Its IUPAC name is (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide.

Molecular Properties

Compound Name(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
PubChem CID100732269
Molecular FormulaC26H29BrN2O3
Molecular Weight497.43 g/mol
Exact Mass496.14
IUPAC Name(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
SMILESCC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C26H29BrN2O3/c1-4-22(26(31)28-18(2)3)29(16-19-10-6-5-7-11-19)24(30)17-32-23-15-14-20-12-8-9-13-21(20)25(23)27/h5-15,18,22H,4,16-17H2,1-3H3,(H,28,31)/t22-/m0/s1
InChIKeyAWJFPRSXFUYBKZ-QFIPXVFZSA-N
XLogP5.31
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.43
LogP ≤ 55.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-ethylbutanamide
CID 132677459
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192241
(2R)-2-[benzyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propan-2-ylbutanamide
CID 100732305
(2S)-2-[benzyl-(2-naphthalen-1-yloxyacetyl)amino]-N-propan-2-ylbutanamide
CID 100732293
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732489
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methoxyphenyl)methyl]amino]-N-butan-2-ylbutanamide
CID 132736323
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544091
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719383
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-(2-methylpropyl)-3-phenylpropanamide
CID 133212152
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100547367
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194715

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide?
The IUPAC name of (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide (CID 100732269) is (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide.
What is the SMILES notation for (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide?
The canonical SMILES for (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide is CC[C@@H](C(=O)NC(C)C)N(Cc1ccccc1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide?
The InChIKey is AWJFPRSXFUYBKZ-QFIPXVFZSA-N. The full InChI is InChI=1S/C26H29BrN2O3/c1-4-22(26(31)28-18(2)3)29(16-19-10-6-5-7-11-19)24(30)17-32-23-15-14-20-12-8-9-13-21(20)25(23)27/h5-15,18,22H,4,16-17H2,1-3H3,(H,28,31)/t22-/m0/s1.
What are the key properties of (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide?
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide has a molecular weight of 497.43 g/mol, XLogP of 5.31, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide is sourced from PubChem (CID 100732269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).