(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

C30H36BrN3O4S — CID 125073595

IUPAC(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C30H36BrN3O4S/c1-21(2)32-30(36)28(18-24-11-7-6-8-12-24)33(19-25-13-9-10-22(3)16-25)29(35)20-34(39(5,37)38)26-14-15-27(31)23(4)17-26/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m1/s1
InChIKeyUANHLWCDXIADMC-MUUNZHRXSA-N
MW614.61 g/mol
LogP5.00
Rot. Bonds11

About (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide

(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125073595) has the molecular formula C30H36BrN3O4S and a molecular weight of 614.61 g/mol. Its IUPAC name is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125073595
Molecular FormulaC30H36BrN3O4S
Molecular Weight614.61 g/mol
Exact Mass613.16
IUPAC Name(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1
InChIInChI=1S/C30H36BrN3O4S/c1-21(2)32-30(36)28(18-24-11-7-6-8-12-24)33(19-25-13-9-10-22(3)16-25)29(35)20-34(39(5,37)38)26-14-15-27(31)23(4)17-26/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m1/s1
InChIKeyUANHLWCDXIADMC-MUUNZHRXSA-N
XLogP5.00
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.61
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3,4-dichlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100537394
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-N-cyclopentyl-3-phenylpropanamide
CID 125097529
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-chlorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100504040
(2S)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100515110
2-[[2-(3,4-difluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133196000
(2R)-2-[[2-(4-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125072143
(2R)-2-[[2-(4-iodo-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125074210
2-[[2-(3-chloro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195899
2-[[2-(3-fluoro-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195969
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195907
2-[[2-(2,4-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195893
(2R)-2-[[2-(2,3-dimethyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 125067605

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125073595) is (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is Cc1cccc(CN(C(=O)CN(c2ccc(Br)c(C)c2)S(C)(=O)=O)[C@H](Cc2ccccc2)C(=O)NC(C)C)c1.
What is the InChIKey of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is UANHLWCDXIADMC-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36BrN3O4S/c1-21(2)32-30(36)28(18-24-11-7-6-8-12-24)33(19-25-13-9-10-22(3)16-25)29(35)20-34(39(5,37)38)26-14-15-27(31)23(4)17-26/h6-17,21,28H,18-20H2,1-5H3,(H,32,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 614.61 g/mol, XLogP of 5.00, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[2-(4-bromo-3-methyl-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125073595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).