(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C31H29BrCl2N2O3 — CID 100544091

IUPAC(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C31H29BrCl2N2O3/c1-20(2)35-31(38)27(17-21-9-4-3-5-10-21)36(18-24-25(33)13-8-14-26(24)34)29(37)19-39-28-16-15-22-11-6-7-12-23(22)30(28)32/h3-16,20,27H,17-19H2,1-2H3,(H,35,38)/t27-/m1/s1
InChIKeyVYLVSZLZGWDGJH-HHHXNRCGSA-N
MW628.39 g/mol
LogP7.45
Rot. Bonds10

About (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 100544091) has the molecular formula C31H29BrCl2N2O3 and a molecular weight of 628.39 g/mol. Its IUPAC name is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID100544091
Molecular FormulaC31H29BrCl2N2O3
Molecular Weight628.39 g/mol
Exact Mass626.07
IUPAC Name(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br
InChIInChI=1S/C31H29BrCl2N2O3/c1-20(2)35-31(38)27(17-21-9-4-3-5-10-21)36(18-24-25(33)13-8-14-26(24)34)29(37)19-39-28-16-15-22-11-6-7-12-23(22)30(28)32/h3-16,20,27H,17-19H2,1-2H3,(H,35,38)/t27-/m1/s1
InChIKeyVYLVSZLZGWDGJH-HHHXNRCGSA-N
XLogP7.45
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.39
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propan-2-ylpropanamide
CID 132688333
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(4-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192241
(2R)-2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100544031
2-[[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154083
(2R)-2-[(2,6-dichlorophenyl)methyl-[2-(2-methylphenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100540118
(2S)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543913
2-[(2,6-dichlorophenyl)methyl-[2-(2-fluorophenoxy)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133154157
(2R)-2-[[2-(4-bromophenoxy)acetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100543905
(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-(2-methylpropyl)-3-phenylpropanamide
CID 133212152
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-propylpropanamide
CID 100514676
2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-N-cyclopentylbutanamide
CID 132634196

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 100544091) is (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CC(C)NC(=O)[C@@H](Cc1ccccc1)N(Cc1c(Cl)cccc1Cl)C(=O)COc1ccc2ccccc2c1Br.
What is the InChIKey of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is VYLVSZLZGWDGJH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H29BrCl2N2O3/c1-20(2)35-31(38)27(17-21-9-4-3-5-10-21)36(18-24-25(33)13-8-14-26(24)34)29(37)19-39-28-16-15-22-11-6-7-12-23(22)30(28)32/h3-16,20,27H,17-19H2,1-2H3,(H,35,38)/t27-/m1/s1.
What are the key properties of (2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(1-bromonaphthalen-2-yl)oxyacetyl]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 628.39 g/mol, XLogP of 7.45, 10 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]-[(2,6-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 100544091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).