(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

C25H25BrCl2N2O3 — CID 100703024

IUPAC(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-15(2)29-25(32)16(3)30(13-17-8-10-20(27)21(28)12-17)23(31)14-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m0/s1
InChIKeyPRHNAEYTOCXADN-INIZCTEOSA-N
MW552.30 g/mol
LogP6.23
Rot. Bonds8

About (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (PubChem CID 100703024) has the molecular formula C25H25BrCl2N2O3 and a molecular weight of 552.30 g/mol. Its IUPAC name is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
PubChem CID100703024
Molecular FormulaC25H25BrCl2N2O3
Molecular Weight552.30 g/mol
Exact Mass550.04
IUPAC Name(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C25H25BrCl2N2O3/c1-15(2)29-25(32)16(3)30(13-17-8-10-20(27)21(28)12-17)23(31)14-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m0/s1
InChIKeyPRHNAEYTOCXADN-INIZCTEOSA-N
XLogP6.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.30
LogP ≤ 56.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100508191
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-bromophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194715
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100719383
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688333
(2S)-2-[[2-(2-bromo-4-chlorophenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100702912
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-methylphenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 100653036
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2-fluorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 133194382
2-[[2-(4-bromo-3,5-dimethylphenoxy)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132684693
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100538212
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3-chlorophenyl)methyl]amino]-N-butylpropanamide
CID 133154192
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methoxyphenyl)methyl]amino]-N-[(2R)-butan-2-yl]propanamide
CID 100619303
2-[(3,4-dichlorophenyl)methyl-(2-naphthalen-1-yloxyacetyl)amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150971

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The IUPAC name of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide (CID 100703024) is (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide.
What is the SMILES notation for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The canonical SMILES for (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@H](C)N(Cc1ccc(Cl)c(Cl)c1)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
The InChIKey is PRHNAEYTOCXADN-INIZCTEOSA-N. The full InChI is InChI=1S/C25H25BrCl2N2O3/c1-15(2)29-25(32)16(3)30(13-17-8-10-20(27)21(28)12-17)23(31)14-33-22-11-9-18-6-4-5-7-19(18)24(22)26/h4-12,15-16H,13-14H2,1-3H3,(H,29,32)/t16-/m0/s1.
What are the key properties of (2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide?
(2S)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide has a molecular weight of 552.30 g/mol, XLogP of 6.23, 8 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]-[(3,4-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide is sourced from PubChem (CID 100703024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).