N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

C28H41N3O5S — CID 125059254

IUPACN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H41N3O5S/c1-20-16-21(2)18-24(17-20)31(37(8,34)35)15-9-10-26(32)30(22(3)27(33)29-28(4,5)6)19-23-11-13-25(36-7)14-12-23/h11-14,16-18,22H,9-10,15,19H2,1-8H3,(H,29,33)/t22-/m1/s1
InChIKeyRPNFXONMUNPZQG-JOCHJYFZSA-N
MW531.72 g/mol
LogP4.19
Rot. Bonds11

About N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide

N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (PubChem CID 125059254) has the molecular formula C28H41N3O5S and a molecular weight of 531.72 g/mol. Its IUPAC name is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.

Molecular Properties

Compound NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
PubChem CID125059254
Molecular FormulaC28H41N3O5S
Molecular Weight531.72 g/mol
Exact Mass531.28
IUPAC NameN-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
SMILESCOc1ccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1
InChIInChI=1S/C28H41N3O5S/c1-20-16-21(2)18-24(17-20)31(37(8,34)35)15-9-10-26(32)30(22(3)27(33)29-28(4,5)6)19-23-11-13-25(36-7)14-12-23/h11-14,16-18,22H,9-10,15,19H2,1-8H3,(H,29,33)/t22-/m1/s1
InChIKeyRPNFXONMUNPZQG-JOCHJYFZSA-N
XLogP4.19
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.72
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734479
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,4-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132734015
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125045314
N-[1-(butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132733999
4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[1-(ethylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]butanamide
CID 132680490
N-[(2R)-1-[[(2R)-butan-2-yl]amino]-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 100622232
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-N-[(4-methoxyphenyl)methyl]-4-(2-methyl-N-methylsulfonylanilino)butanamide
CID 125061295
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132742830
N-[1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-chloro-2-methyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide
CID 132739054
2-[4-(3,5-dimethyl-N-methylsulfonylanilino)butanoyl-[(4-methoxyphenyl)methyl]amino]-N-(2-methylpropyl)butanamide
CID 132737360
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3-methoxy-N-methylsulfonylanilino)-N-[(3-methoxyphenyl)methyl]butanamide
CID 125057822
N-[(4-methoxyphenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)-N-[(2R)-1-oxo-1-(propan-2-ylamino)propan-2-yl]butanamide
CID 125055549

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The IUPAC name of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide (CID 125059254) is N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide.
What is the SMILES notation for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The canonical SMILES for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is COc1ccc(CN(C(=O)CCCN(c2cc(C)cc(C)c2)S(C)(=O)=O)[C@H](C)C(=O)NC(C)(C)C)cc1.
What is the InChIKey of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
The InChIKey is RPNFXONMUNPZQG-JOCHJYFZSA-N. The full InChI is InChI=1S/C28H41N3O5S/c1-20-16-21(2)18-24(17-20)31(37(8,34)35)15-9-10-26(32)30(22(3)27(33)29-28(4,5)6)19-23-11-13-25(36-7)14-12-23/h11-14,16-18,22H,9-10,15,19H2,1-8H3,(H,29,33)/t22-/m1/s1.
What are the key properties of N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide?
N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide has a molecular weight of 531.72 g/mol, XLogP of 4.19, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-1-(tert-butylamino)-1-oxopropan-2-yl]-4-(3,5-dimethyl-N-methylsulfonylanilino)-N-[(4-methoxyphenyl)methyl]butanamide is sourced from PubChem (CID 125059254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).