N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

C26H36BrN3O5S — CID 100571512

IUPACN-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O5S/c1-5-6-15-28-26(32)20(2)29(19-21-10-7-11-22(27)17-21)25(31)14-9-16-30(36(4,33)34)23-12-8-13-24(18-23)35-3/h7-8,10-13,17-18,20H,5-6,9,14-16,19H2,1-4H3,(H,28,32)/t20-/m0/s1
InChIKeyKXCZBFUJLQMNLH-FQEVSTJZSA-N
MW582.56 g/mol
LogP4.34
Rot. Bonds14

About N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide

N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (PubChem CID 100571512) has the molecular formula C26H36BrN3O5S and a molecular weight of 582.56 g/mol. Its IUPAC name is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.

Molecular Properties

Compound NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
PubChem CID100571512
Molecular FormulaC26H36BrN3O5S
Molecular Weight582.56 g/mol
Exact Mass581.16
IUPAC NameN-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
SMILESCCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O
InChIInChI=1S/C26H36BrN3O5S/c1-5-6-15-28-26(32)20(2)29(19-21-10-7-11-22(27)17-21)25(31)14-9-16-30(36(4,33)34)23-12-8-13-24(18-23)35-3/h7-8,10-13,17-18,20H,5-6,9,14-16,19H2,1-4H3,(H,28,32)/t20-/m0/s1
InChIKeyKXCZBFUJLQMNLH-FQEVSTJZSA-N
XLogP4.34
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.56
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 133206271
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxo-3-phenylpropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 100670816
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-chloro-N-methylsulfonylanilino)butanamide
CID 100571269
N-[(3-methoxyphenyl)methyl]-4-(N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100521719
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-methyl-N-methylsulfonylanilino)butanamide
CID 133152021
4-(3-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 100528863
N-[(3-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132680504
N-[(3-bromophenyl)methyl]-N-[1-(butylamino)-1-oxopropan-2-yl]-4-(4-chloro-N-methylsulfonylanilino)butanamide
CID 133152023
N-[(4-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(2S)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 100736027
N-[(3-bromophenyl)methyl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133173189
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanamide
CID 100571692
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-oxo-1-(propylamino)propan-2-yl]butanamide
CID 132682648

Frequently Asked Questions

What is the IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The IUPAC name of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide (CID 100571512) is N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide.
What is the SMILES notation for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The canonical SMILES for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is CCCCNC(=O)[C@H](C)N(Cc1cccc(Br)c1)C(=O)CCCN(c1cccc(OC)c1)S(C)(=O)=O.
What is the InChIKey of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
The InChIKey is KXCZBFUJLQMNLH-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H36BrN3O5S/c1-5-6-15-28-26(32)20(2)29(19-21-10-7-11-22(27)17-21)25(31)14-9-16-30(36(4,33)34)23-12-8-13-24(18-23)35-3/h7-8,10-13,17-18,20H,5-6,9,14-16,19H2,1-4H3,(H,28,32)/t20-/m0/s1.
What are the key properties of N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide?
N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide has a molecular weight of 582.56 g/mol, XLogP of 4.34, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-bromophenyl)methyl]-N-[(2S)-1-(butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide is sourced from PubChem (CID 100571512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).