(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

C33H32Br2N2O3 — CID 100521955

IUPAC(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C33H32Br2N2O3/c34-26-13-8-11-24(19-26)21-37(31(38)22-40-30-18-17-25-12-4-7-16-28(25)32(30)35)29(20-23-9-2-1-3-10-23)33(39)36-27-14-5-6-15-27/h1-4,7-13,16-19,27,29H,5-6,14-15,20-22H2,(H,36,39)/t29-/m0/s1
InChIKeyCDZXEGYCMJVHNJ-LJAQVGFWSA-N
MW664.44 g/mol
LogP7.44
Rot. Bonds10

About (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100521955) has the molecular formula C33H32Br2N2O3 and a molecular weight of 664.44 g/mol. Its IUPAC name is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100521955
Molecular FormulaC33H32Br2N2O3
Molecular Weight664.44 g/mol
Exact Mass662.08
IUPAC Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C33H32Br2N2O3/c34-26-13-8-11-24(19-26)21-37(31(38)22-40-30-18-17-25-12-4-7-16-28(25)32(30)35)29(20-23-9-2-1-3-10-23)33(39)36-27-14-5-6-15-27/h1-4,7-13,16-19,27,29H,5-6,14-15,20-22H2,(H,36,39)/t29-/m0/s1
InChIKeyCDZXEGYCMJVHNJ-LJAQVGFWSA-N
XLogP7.44
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.44
LogP ≤ 57.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3-bromophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253044
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-fluorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249082
(2R)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100521874
(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxyphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518660
(2S)-2-[(3-bromophenyl)methyl-[2-(2,5-dimethylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100630215
2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249490
2-[(3-bromophenyl)methyl-[2-(3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249398
(2R)-2-[(3-bromophenyl)methyl-[2-(2-tert-butylphenoxy)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632283
2-[(3-bromophenyl)methyl-[2-(4-chloro-3,5-dimethylphenoxy)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133249421
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3-bromophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253036
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
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-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100521955) is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is CDZXEGYCMJVHNJ-LJAQVGFWSA-N. The full InChI is InChI=1S/C33H32Br2N2O3/c34-26-13-8-11-24(19-26)21-37(31(38)22-40-30-18-17-25-12-4-7-16-28(25)32(30)35)29(20-23-9-2-1-3-10-23)33(39)36-27-14-5-6-15-27/h1-4,7-13,16-19,27,29H,5-6,14-15,20-22H2,(H,36,39)/t29-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 664.44 g/mol, XLogP of 7.44, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100521955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).