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

C29H43N3O6S — CID 125074852

IUPAC(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O6S/c1-7-27(29(34)30-20-22(3)4)31(21-23-11-9-12-26(19-23)37-5)28(33)13-10-18-32(39(6,35)36)24-14-16-25(17-15-24)38-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1
InChIKeyOXNCFIBYXAPGTD-HHHXNRCGSA-N
MW561.75 g/mol
LogP4.22
Rot. Bonds16

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

(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (PubChem CID 125074852) has the molecular formula C29H43N3O6S and a molecular weight of 561.75 g/mol. Its IUPAC name is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.

Molecular Properties

Compound Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
PubChem CID125074852
Molecular FormulaC29H43N3O6S
Molecular Weight561.75 g/mol
Exact Mass561.29
IUPAC Name(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
SMILESCCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1
InChIInChI=1S/C29H43N3O6S/c1-7-27(29(34)30-20-22(3)4)31(21-23-11-9-12-26(19-23)37-5)28(33)13-10-18-32(39(6,35)36)24-14-16-25(17-15-24)38-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1
InChIKeyOXNCFIBYXAPGTD-HHHXNRCGSA-N
XLogP4.22
TPSA105.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.75
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[4-(4-methoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100501923
2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-propan-2-ylbutanamide
CID 132737719
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125073229
(2R)-2-[[2-(4-ethoxy-N-methylsulfonylanilino)acetyl]-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 125067351
(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-[(2S)-1-[[(2S)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 100608001
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methylphenyl)methyl]amino]-N-propylbutanamide
CID 100556096
N-[(3-methoxyphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxo-3-phenylpropan-2-yl]-4-(N-methylsulfonylanilino)butanamide
CID 125111534
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]-N-[(2R)-1-(2-methylpropylamino)-1-oxopropan-2-yl]butanamide
CID 125080426
(2S)-2-[4-(2,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 100500566

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The IUPAC name of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide (CID 125074852) is (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide.
What is the SMILES notation for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The canonical SMILES for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is CCOc1ccc(N(CCCC(=O)N(Cc2cccc(OC)c2)[C@H](CC)C(=O)NCC(C)C)S(C)(=O)=O)cc1.
What is the InChIKey of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
The InChIKey is OXNCFIBYXAPGTD-HHHXNRCGSA-N. The full InChI is InChI=1S/C29H43N3O6S/c1-7-27(29(34)30-20-22(3)4)31(21-23-11-9-12-26(19-23)37-5)28(33)13-10-18-32(39(6,35)36)24-14-16-25(17-15-24)38-8-2/h9,11-12,14-17,19,22,27H,7-8,10,13,18,20-21H2,1-6H3,(H,30,34)/t27-/m1/s1.
What are the key properties of (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide?
(2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide has a molecular weight of 561.75 g/mol, XLogP of 4.22, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[4-(4-ethoxy-N-methylsulfonylanilino)butanoyl-[(3-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide is sourced from PubChem (CID 125074852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).