N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide

C28H37N3O5S — CID 142672234

IUPACN-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide
SMILESCCCS(=O)(=O)N(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(CC)o2)c1
InChIInChI=1S/C28H37N3O5S/c1-4-16-37(34,35)31(3)23-13-9-12-22(18-23)28(33)30-26(17-21-10-7-6-8-11-21)27(32)20-29-19-25-15-14-24(5-2)36-25/h6-15,18,26-27,29,32H,4-5,16-17,19-20H2,1-3H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyQNDYTWRFDVOPGA-RRPNLBNLSA-N
MW527.69 g/mol
LogP3.51
Rot. Bonds14

About N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide

N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide (PubChem CID 142672234) has the molecular formula C28H37N3O5S and a molecular weight of 527.69 g/mol. Its IUPAC name is N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide.

Molecular Properties

Compound NameN-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide
PubChem CID142672234
Molecular FormulaC28H37N3O5S
Molecular Weight527.69 g/mol
Exact Mass527.25
IUPAC NameN-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide
SMILESCCCS(=O)(=O)N(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(CC)o2)c1
InChIInChI=1S/C28H37N3O5S/c1-4-16-37(34,35)31(3)23-13-9-12-22(18-23)28(33)30-26(17-21-10-7-6-8-11-21)27(32)20-29-19-25-15-14-24(5-2)36-25/h6-15,18,26-27,29,32H,4-5,16-17,19-20H2,1-3H3,(H,30,33)/t26-,27+/m0/s1
InChIKeyQNDYTWRFDVOPGA-RRPNLBNLSA-N
XLogP3.51
TPSA111.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.69
LogP ≤ 53.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

1-N-[4-(benzylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide;vanadium
CID 159840111
1-N-[(2S,3R)-3-hydroxy-4-[(4-methylphenyl)methylamino]-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10118610
N-benzhydryl-3-[ethylsulfonyl(methyl)amino]benzamide
CID 100786033
N-[(2S,3R)-3-hydroxy-4-[(3-methoxyphenyl)methylamino]-1-phenylbutan-2-yl]-3-propoxybenzamide
CID 44530434
N-[(2S,3S)-1-(3,5-difluorophenyl)-4-[(3-ethylphenyl)methylamino]-3-hydroxybutan-2-yl]-3-[2-hydroxyethyl(methylsulfonyl)amino]benzamide
CID 57487473
N-[(2S,3R)-4-(cyclopropylamino)-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(methylsulfonyl)amino]-5-(1-phenylethenyl)benzamide
CID 23647278
N-[(2S)-3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-3-(N-methylanilino)-5-prop-1-en-2-ylbenzamide
CID 70346863
3-N-[(2S,3R)-4-[(3-ethynylphenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 87635610
1-N-[(2S,3R)-4-[(2,4-dichlorophenyl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-N,3-N-dipropylbenzene-1,3-dicarboxamide
CID 10303420
methyl (2S)-2-[[(2R,4S,5S)-5-[[3-[benzylsulfonyl(methyl)amino]benzoyl]amino]-4-hydroxy-2,7-dimethyloctanoyl]amino]butanoate
CID 142672295
3-[methyl(propylsulfonyl)amino]benzamide
CID 91156194
N-[3-hydroxy-1-phenyl-4-[[3-(trifluoromethyl)phenyl]methylamino]butan-2-yl]-4-methyl-3-(N-methylsulfonylanilino)benzamide
CID 85143246

Frequently Asked Questions

What is the IUPAC name of N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide?
The IUPAC name of N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide (CID 142672234) is N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide.
What is the SMILES notation for N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide?
The canonical SMILES for N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide is CCCS(=O)(=O)N(C)c1cccc(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)CNCc2ccc(CC)o2)c1.
What is the InChIKey of N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide?
The InChIKey is QNDYTWRFDVOPGA-RRPNLBNLSA-N. The full InChI is InChI=1S/C28H37N3O5S/c1-4-16-37(34,35)31(3)23-13-9-12-22(18-23)28(33)30-26(17-21-10-7-6-8-11-21)27(32)20-29-19-25-15-14-24(5-2)36-25/h6-15,18,26-27,29,32H,4-5,16-17,19-20H2,1-3H3,(H,30,33)/t26-,27+/m0/s1.
What are the key properties of N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide?
N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide has a molecular weight of 527.69 g/mol, XLogP of 3.51, 14 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S,3R)-4-[(5-ethylfuran-2-yl)methylamino]-3-hydroxy-1-phenylbutan-2-yl]-3-[methyl(propylsulfonyl)amino]benzamide is sourced from PubChem (CID 142672234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).