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

C26H34BrN3O5S — CID 100562579

IUPAC(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-12-5-4-6-13-22)29(17-20-10-9-11-21(27)16-20)25(31)18-30(36(3,33)34)23-14-7-8-15-24(23)35-2/h7-11,14-16,19,22H,4-6,12-13,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyLKIZHCZAVZAPHS-IBGZPJMESA-N
MW580.55 g/mol
LogP4.09
Rot. Bonds10

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

(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (PubChem CID 100562579) has the molecular formula C26H34BrN3O5S and a molecular weight of 580.55 g/mol. Its IUPAC name is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.

Molecular Properties

Compound Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
PubChem CID100562579
Molecular FormulaC26H34BrN3O5S
Molecular Weight580.55 g/mol
Exact Mass579.14
IUPAC Name(2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
SMILESCOc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O
InChIInChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-12-5-4-6-13-22)29(17-20-10-9-11-21(27)16-20)25(31)18-30(36(3,33)34)23-14-7-8-15-24(23)35-2/h7-11,14-16,19,22H,4-6,12-13,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1
InChIKeyLKIZHCZAVZAPHS-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-[(3-bromophenyl)methyl-[2-(5-chloro-2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561814
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125082497
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175110
(2R)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125076898
2-[(3-bromophenyl)methyl-[2-(2-chloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198908
2-[(3-bromophenyl)methyl-[2-(2,4,5-trichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175126
2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonyl-5-nitroanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 133198989
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100561392
(2S)-2-[(3-bromophenyl)methyl-[2-(2,3-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 100562144
2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 133175070
(2R)-2-[(3-bromophenyl)methyl-[2-(3-chloro-4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125082466
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide
CID 125085323

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The IUPAC name of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide (CID 100562579) is (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide.
What is the SMILES notation for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The canonical SMILES for (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is COc1ccccc1N(CC(=O)N(Cc1cccc(Br)c1)[C@@H](C)C(=O)NC1CCCCC1)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
The InChIKey is LKIZHCZAVZAPHS-IBGZPJMESA-N. The full InChI is InChI=1S/C26H34BrN3O5S/c1-19(26(32)28-22-12-5-4-6-13-22)29(17-20-10-9-11-21(27)16-20)25(31)18-30(36(3,33)34)23-14-7-8-15-24(23)35-2/h7-11,14-16,19,22H,4-6,12-13,17-18H2,1-3H3,(H,28,32)/t19-/m0/s1.
What are the key properties of (2S)-2-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide?
(2S)-2-[(3-bromophenyl)methyl-[2-(2-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-[(3-bromophenyl)methyl-[2-(2-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexylpropanamide is sourced from PubChem (CID 100562579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).