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

C30H36BrN3O5S — CID 125063926

IUPAC(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36BrN3O5S/c1-5-39-27-16-14-26(15-17-27)34(40(4,37)38)21-29(35)33(20-24-12-9-13-25(31)18-24)28(30(36)32-22(2)3)19-23-10-7-6-8-11-23/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1
InChIKeyABIFGOOYHVTFAU-MUUNZHRXSA-N
MW630.61 g/mol
LogP4.78
Rot. Bonds13

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

(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (PubChem CID 125063926) has the molecular formula C30H36BrN3O5S and a molecular weight of 630.61 g/mol. Its IUPAC name is (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
PubChem CID125063926
Molecular FormulaC30H36BrN3O5S
Molecular Weight630.61 g/mol
Exact Mass629.16
IUPAC Name(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
SMILESCCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C30H36BrN3O5S/c1-5-39-27-16-14-26(15-17-27)34(40(4,37)38)21-29(35)33(20-24-12-9-13-25(31)18-24)28(30(36)32-22(2)3)19-23-10-7-6-8-11-23/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1
InChIKeyABIFGOOYHVTFAU-MUUNZHRXSA-N
XLogP4.78
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 ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-bromophenyl)methyl-[2-(4-methoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100519562
2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methylphenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133195907
2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-cyclohexyl-3-phenylpropanamide
CID 133252923
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-(4-fluorophenyl)sulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520720
(2S)-2-[(3-bromophenyl)methyl-[2-(4-iodo-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 100520175
2-[(3-bromophenyl)methyl-[2-(4-chloro-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257392
2-[(3,4-dichlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133150849
(2S)-2-[(3-bromophenyl)methyl-[2-(N-methylsulfonylanilino)acetyl]amino]-N-[(2S)-butan-2-yl]-3-phenylpropanamide
CID 125108188
2-[(3-bromophenyl)methyl-[2-(N-methylsulfonyl-4-phenylmethoxyanilino)acetyl]amino]-N-butyl-3-phenylpropanamide
CID 133206173
2-[[2-[N-(benzenesulfonyl)-4-methoxyanilino]acetyl]-[(3-bromophenyl)methyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133257318
2-[(2-chlorophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide
CID 133192454
(2S)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-N-methylpropanamide
CID 100638099

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The IUPAC name of (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide (CID 125063926) is (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide.
What is the SMILES notation for (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The canonical SMILES for (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is CCOc1ccc(N(CC(=O)N(Cc2cccc(Br)c2)[C@H](Cc2ccccc2)C(=O)NC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
The InChIKey is ABIFGOOYHVTFAU-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H36BrN3O5S/c1-5-39-27-16-14-26(15-17-27)34(40(4,37)38)21-29(35)33(20-24-12-9-13-25(31)18-24)28(30(36)32-22(2)3)19-23-10-7-6-8-11-23/h6-18,22,28H,5,19-21H2,1-4H3,(H,32,36)/t28-/m1/s1.
What are the key properties of (2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide?
(2R)-2-[(3-bromophenyl)methyl-[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide has a molecular weight of 630.61 g/mol, XLogP of 4.78, 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-(4-ethoxy-N-methylsulfonylanilino)acetyl]amino]-3-phenyl-N-propan-2-ylpropanamide is sourced from PubChem (CID 125063926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).