(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

C29H29BrClFN2O2 — CID 100523401

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H29BrClFN2O2/c30-22-11-6-10-21(16-22)19-34(28(35)18-24-25(31)14-7-15-26(24)32)27(17-20-8-2-1-3-9-20)29(36)33-23-12-4-5-13-23/h1-3,6-11,14-16,23,27H,4-5,12-13,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyYLDKKMUCJBJMMB-MHZLTWQESA-N
MW571.92 g/mol
LogP6.48
Rot. Bonds9

About (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide

(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (PubChem CID 100523401) has the molecular formula C29H29BrClFN2O2 and a molecular weight of 571.92 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
PubChem CID100523401
Molecular FormulaC29H29BrClFN2O2
Molecular Weight571.92 g/mol
Exact Mass570.11
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
SMILESO=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl
InChIInChI=1S/C29H29BrClFN2O2/c30-22-11-6-10-21(16-22)19-34(28(35)18-24-25(31)14-7-15-26(24)32)27(17-20-8-2-1-3-9-20)29(36)33-23-12-4-5-13-23/h1-3,6-11,14-16,23,27H,4-5,12-13,17-19H2,(H,33,36)/t27-/m0/s1
InChIKeyYLDKKMUCJBJMMB-MHZLTWQESA-N
XLogP6.48
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.92
LogP ≤ 56.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253125
2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133251579
(2R)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100508738
(2S)-2-[[2-(2-chloro-6-fluorophenyl)acetyl]-[(4-chlorophenyl)methyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100606135
2-[(3-bromophenyl)methyl-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252823
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylpropanamide
CID 100565439
(2S)-2-[(3-bromophenyl)methyl-(2-phenylacetyl)amino]-N-cyclopentyl-3-phenylpropanamide
CID 100518697
(2S)-2-[(3-bromophenyl)methyl-[2-(3-chlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100632573
(2S)-2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 100528298
2-[(4-bromophenyl)methyl-[2-(2,6-dichlorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 133250910
2-[(3-bromophenyl)methyl-[2-(3,4-dichlorophenyl)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133253123
(2R)-2-[benzyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclohexylbutanamide
CID 100528617

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide (CID 100523401) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is O=C(NC1CCCC1)[C@H](Cc1ccccc1)N(Cc1cccc(Br)c1)C(=O)Cc1c(F)cccc1Cl.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
The InChIKey is YLDKKMUCJBJMMB-MHZLTWQESA-N. The full InChI is InChI=1S/C29H29BrClFN2O2/c30-22-11-6-10-21(16-22)19-34(28(35)18-24-25(31)14-7-15-26(24)32)27(17-20-8-2-1-3-9-20)29(36)33-23-12-4-5-13-23/h1-3,6-11,14-16,23,27H,4-5,12-13,17-19H2,(H,33,36)/t27-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide has a molecular weight of 571.92 g/mol, XLogP of 6.48, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(3-bromophenyl)methyl-[2-(2-chloro-6-fluorophenyl)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide is sourced from PubChem (CID 100523401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).