(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

C30H36BrN3O5S — CID 100728414

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-25-11-8-12-26(31)17-25)29(35)20-34(40(4,37)38)27-13-15-28(16-14-27)39-21-24-9-6-5-7-10-24/h5-17,22-23H,18-21H2,1-4H3,(H,32,36)/t23-/m1/s1
InChIKeyJLTHTGHCQXMIMF-HSZRJFAPSA-N
MW630.61 g/mol
LogP4.98
Rot. Bonds13

About (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide

(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (PubChem CID 100728414) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
PubChem CID100728414
Molecular FormulaC30H36BrN3O5S
Molecular Weight630.61 g/mol
Exact Mass629.16
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
SMILESCC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O
InChIInChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-25-11-8-12-26(31)17-25)29(35)20-34(40(4,37)38)27-13-15-28(16-14-27)39-21-24-9-6-5-7-10-24/h5-17,22-23H,18-21H2,1-4H3,(H,32,36)/t23-/m1/s1
InChIKeyJLTHTGHCQXMIMF-HSZRJFAPSA-N
XLogP4.98
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132638404
2-[(4-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211771
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-methylpropanamide
CID 100640798
(2S)-2-[(3-chlorophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100716466
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206173
(2S)-2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100726897
2-[(3-bromophenyl)methyl-[2-(3,4-dimethyl-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211362
(2S)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727212
(2R)-2-[(3-bromophenyl)methyl-[2-(3,5-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 100727205
2-[(3-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide
CID 133211404
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132685644
2-[benzyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-ethylpropanamide
CID 132683466

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide (CID 100728414) is (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is CC(C)CNC(=O)[C@@H](C)N(Cc1cccc(Br)c1)C(=O)CN(c1ccc(OCc2ccccc2)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
The InChIKey is JLTHTGHCQXMIMF-HSZRJFAPSA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-22(2)18-32-30(36)23(3)33(19-25-11-8-12-26(31)17-25)29(35)20-34(40(4,37)38)27-13-15-28(16-14-27)39-21-24-9-6-5-7-10-24/h5-17,22-23H,18-21H2,1-4H3,(H,32,36)/t23-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide has a molecular weight of 630.61 g/mol, XLogP of 4.98, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-(2-methylpropyl)propanamide is sourced from PubChem (CID 100728414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).