(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

C30H36BrN3O5S — CID 125092866

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36BrN3O5S/c1-30(2,3)32-29(36)27(19-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)28(35)21-34(40(5,37)38)25-15-17-26(39-4)18-16-25/h6-18,27H,19-21H2,1-5H3,(H,32,36)/t27-/m1/s1
InChIKeyKMUIZHUPAKUTQS-HHHXNRCGSA-N
MW630.61 g/mol
LogP4.78
Rot. Bonds11

About (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (PubChem CID 125092866) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
PubChem CID125092866
Molecular FormulaC30H36BrN3O5S
Molecular Weight630.61 g/mol
Exact Mass629.16
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
SMILESCOc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36BrN3O5S/c1-30(2,3)32-29(36)27(19-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)28(35)21-34(40(5,37)38)25-15-17-26(39-4)18-16-25/h6-18,27H,19-21H2,1-5H3,(H,32,36)/t27-/m1/s1
InChIKeyKMUIZHUPAKUTQS-HHHXNRCGSA-N
XLogP4.78
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.61
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133262689
N-tert-butyl-2-[(2-chlorophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenylpropanamide
CID 133147866
2-[(4-bromophenyl)methyl-[2-(3,4-dichloro-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133196798
2-[benzyl-[2-(3-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133146534
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125088624
(2R)-N-tert-butyl-2-[[2-(4-methoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125103025
2-[[2-(4-bromo-N-methylsulfonylanilino)acetyl]-[(3-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 133148198
(2R)-N-tert-butyl-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 125097644
N-tert-butyl-2-[[2-(4-methoxy-N-methylsulfonylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132622045
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-fluorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125089510
(2R)-2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(4-chlorophenyl)methyl]amino]-N-tert-butyl-3-phenylpropanamide
CID 125081762
N-tert-butyl-2-[[2-(N-(4-methoxyphenyl)sulfonylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-3-phenylpropanamide
CID 133147563

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide (CID 125092866) is (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is COc1ccc(N(CC(=O)N(Cc2ccc(Br)cc2)[C@H](Cc2ccccc2)C(=O)NC(C)(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
The InChIKey is KMUIZHUPAKUTQS-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-30(2,3)32-29(36)27(19-22-9-7-6-8-10-22)33(20-23-11-13-24(31)14-12-23)28(35)21-34(40(5,37)38)25-15-17-26(39-4)18-16-25/h6-18,27H,19-21H2,1-5H3,(H,32,36)/t27-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide has a molecular weight of 630.61 g/mol, XLogP of 4.78, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(4-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-N-tert-butyl-3-phenylpropanamide is sourced from PubChem (CID 125092866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).