(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

C29H43N3O5S — CID 100500566

IUPAC(2S)-2-[4-(2,5-dimethyl-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(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-26(29(34)30-19-21(2)3)31(20-24-11-9-12-25(18-24)37-6)28(33)13-10-16-32(38(7,35)36)27-17-22(4)14-15-23(27)5/h9,11-12,14-15,17-18,21,26H,8,10,13,16,19-20H2,1-7H3,(H,30,34)/t26-/m0/s1
InChIKeyMBYQSMYKOOEDLZ-SANMLTNESA-N
MW545.75 g/mol
LogP4.44
Rot. Bonds14

About (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide

(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 100500566) has the molecular formula C29H43N3O5S and a molecular weight of 545.75 g/mol. Its IUPAC name is (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID100500566
Molecular FormulaC29H43N3O5S
Molecular Weight545.75 g/mol
Exact Mass545.29
IUPAC Name(2S)-2-[4-(2,5-dimethyl-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(c1cc(C)ccc1C)S(C)(=O)=O
InChIInChI=1S/C29H43N3O5S/c1-8-26(29(34)30-19-21(2)3)31(20-24-11-9-12-25(18-24)37-6)28(33)13-10-16-32(38(7,35)36)27-17-22(4)14-15-23(27)5/h9,11-12,14-15,17-18,21,26H,8,10,13,16,19-20H2,1-7H3,(H,30,34)/t26-/m0/s1
InChIKeyMBYQSMYKOOEDLZ-SANMLTNESA-N
XLogP4.44
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.75
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-[(3-methoxyphenyl)methyl-[4-(2-methyl-N-methylsulfonylanilino)butanoyl]amino]-N-(2-methylpropyl)butanamide
CID 100501828
(2S)-N-[(2R)-butan-2-yl]-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 125096163
(2R)-2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501859
2-[4-(3-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132742391
(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
N-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]-4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125110719
N-[(3-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)-N-[1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]butanamide
CID 133225557
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[1-(methylamino)-1-oxopropan-2-yl]butanamide
CID 132678405
N-butyl-2-[4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]butanamide
CID 132742421
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125074852
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]-N-[(2S)-1-oxo-3-phenyl-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 100549106
(2S)-2-[4-(3-chloro-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501641

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 100500566) is (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2S)-2-[4-(2,5-dimethyl-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(c1cc(C)ccc1C)S(C)(=O)=O.
What is the InChIKey of (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is MBYQSMYKOOEDLZ-SANMLTNESA-N. The full InChI is InChI=1S/C29H43N3O5S/c1-8-26(29(34)30-19-21(2)3)31(20-24-11-9-12-25(18-24)37-6)28(33)13-10-16-32(38(7,35)36)27-17-22(4)14-15-23(27)5/h9,11-12,14-15,17-18,21,26H,8,10,13,16,19-20H2,1-7H3,(H,30,34)/t26-/m0/s1.
What are the key properties of (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 545.75 g/mol, XLogP of 4.44, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 100500566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).