(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

C30H35BrN2O3 — CID 100547367

IUPAC(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C30H35BrN2O3/c1-3-26(30(35)32-24-10-5-4-6-11-24)33(19-22-15-13-21(2)14-16-22)28(34)20-36-27-18-17-23-9-7-8-12-25(23)29(27)31/h7-9,12-18,24,26H,3-6,10-11,19-20H2,1-2H3,(H,32,35)/t26-/m1/s1
InChIKeyHRJRGYXAWFEHBB-AREMUKBSSA-N
MW551.53 g/mol
LogP6.55
Rot. Bonds9

About (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (PubChem CID 100547367) has the molecular formula C30H35BrN2O3 and a molecular weight of 551.53 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
PubChem CID100547367
Molecular FormulaC30H35BrN2O3
Molecular Weight551.53 g/mol
Exact Mass550.18
IUPAC Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide
SMILESCC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C30H35BrN2O3/c1-3-26(30(35)32-24-10-5-4-6-11-24)33(19-22-15-13-21(2)14-16-22)28(34)20-36-27-18-17-23-9-7-8-12-25(23)29(27)31/h7-9,12-18,24,26H,3-6,10-11,19-20H2,1-2H3,(H,32,35)/t26-/m1/s1
InChIKeyHRJRGYXAWFEHBB-AREMUKBSSA-N
XLogP6.55
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.53
LogP ≤ 56.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 100567449
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132630551
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132629738
N-cyclopentyl-2-[(4-methylphenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]butanamide
CID 132613892
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132732489
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175489
(2R)-N-cyclohexyl-2-[[2-(2-methylphenoxy)acetyl]-[(4-methylphenyl)methyl]amino]butanamide
CID 100542461
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196412
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249082
(2S)-2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-propan-2-ylbutanamide
CID 100732269
2-[benzyl-[2-(1-bromonaphthalen-2-yl)oxyacetyl]amino]-N-methylbutanamide
CID 132943226

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide (CID 100547367) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide.
What is the SMILES notation for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The canonical SMILES for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is CC[C@H](C(=O)NC1CCCCC1)N(Cc1ccc(C)cc1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
The InChIKey is HRJRGYXAWFEHBB-AREMUKBSSA-N. The full InChI is InChI=1S/C30H35BrN2O3/c1-3-26(30(35)32-24-10-5-4-6-11-24)33(19-22-15-13-21(2)14-16-22)28(34)20-36-27-18-17-23-9-7-8-12-25(23)29(27)31/h7-9,12-18,24,26H,3-6,10-11,19-20H2,1-2H3,(H,32,35)/t26-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide?
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide has a molecular weight of 551.53 g/mol, XLogP of 6.55, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylbutanamide is sourced from PubChem (CID 100547367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).