(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C26H34BrN3O5S — CID 125093280

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-4-35-24-12-8-7-11-23(24)30(36(3,33)34)18-25(31)29(17-20-13-15-21(27)16-14-20)19(2)26(32)28-22-9-5-6-10-22/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyKZKXSSMNIDBBLS-LJQANCHMSA-N
MW580.55 g/mol
LogP4.09
Rot. Bonds11

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125093280) has the molecular formula C26H34BrN3O5S and a molecular weight of 580.55 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125093280
Molecular FormulaC26H34BrN3O5S
Molecular Weight580.55 g/mol
Exact Mass579.14
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-4-35-24-12-8-7-11-23(24)30(36(3,33)34)18-25(31)29(17-20-13-15-21(27)16-14-20)19(2)26(32)28-22-9-5-6-10-22/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1
InChIKeyKZKXSSMNIDBBLS-LJQANCHMSA-N
XLogP4.09
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567495
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-propan-2-ylpropanamide
CID 125072188
(2S)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 100635957
2-[(4-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175364
N-cyclohexyl-2-[(3,4-dichlorophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132632841
(2R)-2-[(4-bromophenyl)methyl-[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125072110
N-cyclohexyl-2-[[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]-[(2-methylphenyl)methyl]amino]propanamide
CID 132623615
2-[benzyl-[2-(4-bromo-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132627052
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125104634
(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562579
2-[benzyl-[2-(N-methylsulfonyl-2-propan-2-ylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 132621096
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125093280) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is CCOc1ccccc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is KZKXSSMNIDBBLS-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34BrN3O5S/c1-4-35-24-12-8-7-11-23(24)30(36(3,33)34)18-25(31)29(17-20-13-15-21(27)16-14-20)19(2)26(32)28-22-9-5-6-10-22/h7-8,11-16,19,22H,4-6,9-10,17-18H2,1-3H3,(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 580.55 g/mol, XLogP of 4.09, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(2-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125093280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).