(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

C26H34BrN3O5S — CID 100567472

IUPAC(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-8-5-4-6-9-22)29(17-20-12-14-21(27)15-13-20)25(31)18-30(36(3,33)34)23-10-7-11-24(16-23)35-2/h7,10-16,19,22H,4-6,8-9,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyRAMGRAWEJULJIQ-IBGZPJMESA-N
MW580.55 g/mol
LogP4.09
Rot. Bonds10

About (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide

(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100567472) has the molecular formula C26H34BrN3O5S and a molecular weight of 580.55 g/mol. Its IUPAC name is (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100567472
Molecular FormulaC26H34BrN3O5S
Molecular Weight580.55 g/mol
Exact Mass579.14
IUPAC Name(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1
InChIInChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-8-5-4-6-9-22)29(17-20-12-14-21(27)15-13-20)25(31)18-30(36(3,33)34)23-10-7-11-24(16-23)35-2/h7,10-16,19,22H,4-6,8-9,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyRAMGRAWEJULJIQ-IBGZPJMESA-N
XLogP4.09
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 ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513493
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132632085
N-cyclohexyl-2-[(4-fluorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 132622010
N-cyclopentyl-2-[[2-(3-methoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]propanamide
CID 132621726
(2S)-2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100566386
2-[[2-[N-(benzenesulfonyl)-3-methoxyanilino]acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 133175293
2-[(4-bromophenyl)methyl-[2-(3-methyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133196280
(2R)-N-cyclopentyl-2-[(3,4-dichlorophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]propanamide
CID 125056216
(2R)-2-[[2-(3-acetyl-N-methylsulfonylanilino)acetyl]-[(4-bromophenyl)methyl]amino]-N-cyclohexylpropanamide
CID 125083017
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132624637
(2S)-2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 100513470
2-[[2-(3-bromo-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-cyclohexylpropanamide
CID 132629385

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100567472) is (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1cccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@@H](C)C(=O)NC2CCCCC2)S(C)(=O)=O)c1.
What is the InChIKey of (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is RAMGRAWEJULJIQ-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-8-5-4-6-9-22)29(17-20-12-14-21(27)15-13-20)25(31)18-30(36(3,33)34)23-10-7-11-24(16-23)35-2/h7,10-16,19,22H,4-6,8-9,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide has a molecular weight of 580.55 g/mol, XLogP of 4.09, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[(4-bromophenyl)methyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100567472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).