(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

C30H43N3O5S — CID 125056650

IUPAC(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H43N3O5S/c1-5-23-13-17-26(18-14-23)33(39(4,36)37)21-9-12-29(34)32(22-24-15-19-27(38-3)20-16-24)28(6-2)30(35)31-25-10-7-8-11-25/h13-20,25,28H,5-12,21-22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyKNNZTGKQAYKLPT-MUUNZHRXSA-N
MW557.76 g/mol
LogP4.67
Rot. Bonds14

About (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide

(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (PubChem CID 125056650) has the molecular formula C30H43N3O5S and a molecular weight of 557.76 g/mol. Its IUPAC name is (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.

Molecular Properties

Compound Name(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
PubChem CID125056650
Molecular FormulaC30H43N3O5S
Molecular Weight557.76 g/mol
Exact Mass557.29
IUPAC Name(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
SMILESCCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1
InChIInChI=1S/C30H43N3O5S/c1-5-23-13-17-26(18-14-23)33(39(4,36)37)21-9-12-29(34)32(22-24-15-19-27(38-3)20-16-24)28(6-2)30(35)31-25-10-7-8-11-25/h13-20,25,28H,5-12,21-22H2,1-4H3,(H,31,35)/t28-/m1/s1
InChIKeyKNNZTGKQAYKLPT-MUUNZHRXSA-N
XLogP4.67
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.76
LogP ≤ 54.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide with MolForge

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Related Compounds

(2S)-N-cyclohexyl-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600368
2-[(4-chlorophenyl)methyl-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl]amino]-N-cyclopentylbutanamide
CID 132629322
N-cyclopentyl-2-[4-(3,4-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 132628227
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 125051309
(2S)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 100548459
(2R)-N-cyclohexyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-fluorophenyl)methyl]amino]butanamide
CID 125050659
(2R)-N-cyclohexyl-2-[4-(3,4-difluoro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600578
2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132733923
N-cyclopentyl-2-[4-(4-methyl-N-methylsulfonylanilino)butanoyl-[(4-methylphenyl)methyl]amino]butanamide
CID 132623257
2-[4-(3-chloro-4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-cyclohexylbutanamide
CID 132637083
(2S)-N-cyclohexyl-2-[4-[2,3-dihydro-1,4-benzodioxin-6-yl(methylsulfonyl)amino]butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide
CID 100600536
2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132734443

Frequently Asked Questions

What is the IUPAC name of (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The IUPAC name of (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide (CID 125056650) is (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide.
What is the SMILES notation for (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The canonical SMILES for (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is CCc1ccc(N(CCCC(=O)N(Cc2ccc(OC)cc2)[C@H](CC)C(=O)NC2CCCC2)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
The InChIKey is KNNZTGKQAYKLPT-MUUNZHRXSA-N. The full InChI is InChI=1S/C30H43N3O5S/c1-5-23-13-17-26(18-14-23)33(39(4,36)37)21-9-12-29(34)32(22-24-15-19-27(38-3)20-16-24)28(6-2)30(35)31-25-10-7-8-11-25/h13-20,25,28H,5-12,21-22H2,1-4H3,(H,31,35)/t28-/m1/s1.
What are the key properties of (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide?
(2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide has a molecular weight of 557.76 g/mol, XLogP of 4.67, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-cyclopentyl-2-[4-(4-ethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]butanamide is sourced from PubChem (CID 125056650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).