(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

C27H38ClN3O4S — CID 100514460

IUPAC(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-5-25(27(33)29-20-21(2)3)30(18-16-22-11-7-6-8-12-22)26(32)15-10-17-31(36(4,34)35)24-14-9-13-23(28)19-24/h6-9,11-14,19,21,25H,5,10,15-18,20H2,1-4H3,(H,29,33)/t25-/m1/s1
InChIKeyIAVBLPCCSRUADO-RUZDIDTESA-N
MW536.14 g/mol
LogP4.51
Rot. Bonds14

About (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide

(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (PubChem CID 100514460) has the molecular formula C27H38ClN3O4S and a molecular weight of 536.14 g/mol. Its IUPAC name is (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
PubChem CID100514460
Molecular FormulaC27H38ClN3O4S
Molecular Weight536.14 g/mol
Exact Mass535.23
IUPAC Name(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C27H38ClN3O4S/c1-5-25(27(33)29-20-21(2)3)30(18-16-22-11-7-6-8-12-22)26(32)15-10-17-31(36(4,34)35)24-14-9-13-23(28)19-24/h6-9,11-14,19,21,25H,5,10,15-18,20H2,1-4H3,(H,29,33)/t25-/m1/s1
InChIKeyIAVBLPCCSRUADO-RUZDIDTESA-N
XLogP4.51
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.14
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2R)-N-(2-methylpropyl)-2-[4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]butanoyl-(2-phenylethyl)amino]butanamide
CID 100514848
4-(3-chloro-N-methylsulfonylanilino)-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100535432
2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132730965
(2S)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513399
(2R)-2-[4-(4-fluoro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 100513411
4-(3-chloro-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]-N-(2-phenylethyl)butanamide
CID 100725949
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501641
(2R)-2-[4-(3-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636589
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide
CID 132738413
(2S)-2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 100636709
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-propylbutanamide
CID 132683294
2-[benzyl-[4-(4-chloro-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 132731570

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide (CID 100514460) is (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(CCc1ccccc1)C(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
The InChIKey is IAVBLPCCSRUADO-RUZDIDTESA-N. The full InChI is InChI=1S/C27H38ClN3O4S/c1-5-25(27(33)29-20-21(2)3)30(18-16-22-11-7-6-8-12-22)26(32)15-10-17-31(36(4,34)35)24-14-9-13-23(28)19-24/h6-9,11-14,19,21,25H,5,10,15-18,20H2,1-4H3,(H,29,33)/t25-/m1/s1.
What are the key properties of (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide has a molecular weight of 536.14 g/mol, XLogP of 4.51, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-(2-phenylethyl)amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100514460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).