(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

C26H34BrN3O5S — CID 125104634

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-18-9-14-24(35-3)23(15-18)30(36(4,33)34)17-25(31)29(16-20-10-12-21(27)13-11-20)19(2)26(32)28-22-7-5-6-8-22/h9-15,19,22H,5-8,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyYESSPCCZXRMYAM-LJQANCHMSA-N
MW580.55 g/mol
LogP4.01
Rot. Bonds10

About (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (PubChem CID 125104634) 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-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
PubChem CID125104634
Molecular FormulaC26H34BrN3O5S
Molecular Weight580.55 g/mol
Exact Mass579.14
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
SMILESCOc1ccc(C)cc1N(CC(=O)N(Cc1ccc(Br)cc1)[C@H](C)C(=O)NC1CCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-18-9-14-24(35-3)23(15-18)30(36(4,33)34)17-25(31)29(16-20-10-12-21(27)13-11-20)19(2)26(32)28-22-7-5-6-8-22/h9-15,19,22H,5-8,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1
InChIKeyYESSPCCZXRMYAM-LJQANCHMSA-N
XLogP4.01
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.55
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-cyclopentyl-2-[[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 132623883
(2R)-2-[(4-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125059236
(2S)-2-[(4-bromophenyl)methyl-[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100567533
2-[[2-[N-(benzenesulfonyl)-2-methoxy-5-methylanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclopentylpropanamide
CID 133196227
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125057053
2-[(4-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196364
2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-butan-2-ylpropanamide
CID 133226545
2-[(3-chlorophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133261710
(2R)-N-cyclopentyl-2-[[2-(2,5-dimethyl-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]propanamide
CID 125061403
(2R)-N-cyclopentyl-2-[[2-(2,4-dimethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 125056165
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196280
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125091443

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide (CID 125104634) is (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is COc1ccc(C)cc1N(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-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
The InChIKey is YESSPCCZXRMYAM-LJQANCHMSA-N. The full InChI is InChI=1S/C26H34BrN3O5S/c1-18-9-14-24(35-3)23(15-18)30(36(4,33)34)17-25(31)29(16-20-10-12-21(27)13-11-20)19(2)26(32)28-22-7-5-6-8-22/h9-15,19,22H,5-8,16-17H2,1-4H3,(H,28,32)/t19-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(2-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide has a molecular weight of 580.55 g/mol, XLogP of 4.01, 10 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-methoxy-5-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide is sourced from PubChem (CID 125104634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).