(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide

C31H38BrN3O5S — CID 100575542

IUPAC(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-10-12-26(32)13-11-25)30(36)22-35(27-14-8-23(3)9-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyIIWAEPIBTQCAHM-XMMPIXPASA-N
MW644.63 g/mol
LogP5.69
Rot. Bonds14

About (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide (PubChem CID 100575542) has the molecular formula C31H38BrN3O5S and a molecular weight of 644.63 g/mol. Its IUPAC name is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide.

Molecular Properties

Compound Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
PubChem CID100575542
Molecular FormulaC31H38BrN3O5S
Molecular Weight644.63 g/mol
Exact Mass643.17
IUPAC Name(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide
SMILESCCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1
InChIInChI=1S/C31H38BrN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-10-12-26(32)13-11-25)30(36)22-35(27-14-8-23(3)9-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37)/t24-/m1/s1
InChIKeyIIWAEPIBTQCAHM-XMMPIXPASA-N
XLogP5.69
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.63
LogP ≤ 55.69
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

(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]amino]-N-butylpropanamide
CID 100576438
2-[(4-bromophenyl)methyl-[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-propylpropanamide
CID 132646842
N-butyl-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-fluoroanilino)acetyl]-[(4-methylphenyl)methyl]amino]propanamide
CID 132746488
(2S)-2-[(4-bromophenyl)methyl-[2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)acetyl]amino]-N-butylpropanamide
CID 100573959
2-[[2-(4-bromo-N-(4-methylphenyl)sulfonylanilino)acetyl]-[(4-fluorophenyl)methyl]amino]-N-butylpropanamide
CID 132753445
(2S)-2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-[(2S)-butan-2-yl]propanamide
CID 100544796
2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-tert-butylpropanamide
CID 133146190
2-[[2-(N-(4-bromophenyl)sulfonyl-4-ethoxyanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-butan-2-ylpropanamide
CID 132756954
(2R)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methylphenyl)methyl]amino]-N-(2-methylpropyl)propanamide
CID 125082872
(2R)-2-[(4-bromophenyl)methyl-[2-(4-ethoxy-N-(4-methylphenyl)sulfonylanilino)acetyl]amino]-N-cyclopentylpropanamide
CID 125101741
(2S)-2-[[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]-[(4-methoxyphenyl)methyl]amino]-N-propylpropanamide
CID 100526092
2-[(4-bromophenyl)methyl-[2-(N-(3,4-dimethoxyphenyl)sulfonyl-4-ethoxyanilino)acetyl]amino]-N-butylpropanamide
CID 133152234

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide?
The IUPAC name of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide (CID 100575542) is (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide.
What is the SMILES notation for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide?
The canonical SMILES for (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide is CCCCNC(=O)[C@@H](C)N(Cc1ccc(Br)cc1)C(=O)CN(c1ccc(C)cc1)S(=O)(=O)c1ccc(OCC)cc1.
What is the InChIKey of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide?
The InChIKey is IIWAEPIBTQCAHM-XMMPIXPASA-N. The full InChI is InChI=1S/C31H38BrN3O5S/c1-5-7-20-33-31(37)24(4)34(21-25-10-12-26(32)13-11-25)30(36)22-35(27-14-8-23(3)9-15-27)41(38,39)29-18-16-28(17-19-29)40-6-2/h8-19,24H,5-7,20-22H2,1-4H3,(H,33,37)/t24-/m1/s1.
What are the key properties of (2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide?
(2R)-2-[(4-bromophenyl)methyl-[2-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide has a molecular weight of 644.63 g/mol, XLogP of 5.69, 14 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-(N-(4-ethoxyphenyl)sulfonyl-4-methylanilino)acetyl]amino]-N-butylpropanamide is sourced from PubChem (CID 100575542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).