(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C28H41N3O6S — CID 100501923

IUPAC(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O6S/c1-7-26(28(33)29-19-21(2)3)30(20-22-10-8-11-25(18-22)37-5)27(32)12-9-17-31(38(6,34)35)23-13-15-24(36-4)16-14-23/h8,10-11,13-16,18,21,26H,7,9,12,17,19-20H2,1-6H3,(H,29,33)/t26-/m1/s1
InChIKeyIILQWVUEBVIKQW-AREMUKBSSA-N
MW547.72 g/mol
LogP3.83
Rot. Bonds15

About (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100501923) has the molecular formula C28H41N3O6S and a molecular weight of 547.72 g/mol. Its IUPAC name is (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100501923
Molecular FormulaC28H41N3O6S
Molecular Weight547.72 g/mol
Exact Mass547.27
IUPAC Name(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O
InChIInChI=1S/C28H41N3O6S/c1-7-26(28(33)29-19-21(2)3)30(20-22-10-8-11-25(18-22)37-5)27(32)12-9-17-31(38(6,34)35)23-13-15-24(36-4)16-14-23/h8,10-11,13-16,18,21,26H,7,9,12,17,19-20H2,1-6H3,(H,29,33)/t26-/m1/s1
InChIKeyIILQWVUEBVIKQW-AREMUKBSSA-N
XLogP3.83
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.72
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
(2R)-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501859
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501641
2-[4-[1,3-benzodioxol-5-yl(methylsulfonyl)amino]butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132741057
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500566
(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073229
2-[4-(4-chloro-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132739006
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 132730352
N-ethyl-2-[4-(3-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132682864

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100501923) is (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CC[C@H](C(=O)NCC(C)C)N(Cc1cccc(OC)c1)C(=O)CCCN(c1ccc(OC)cc1)S(C)(=O)=O.
What is the InChIKey of (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is IILQWVUEBVIKQW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H41N3O6S/c1-7-26(28(33)29-19-21(2)3)30(20-22-10-8-11-25(18-22)37-5)27(32)12-9-17-31(38(6,34)35)23-13-15-24(36-4)16-14-23/h8,10-11,13-16,18,21,26H,7,9,12,17,19-20H2,1-6H3,(H,29,33)/t26-/m1/s1.
What are the key properties of (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 547.72 g/mol, XLogP of 3.83, 15 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100501923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).