3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

C41H47F2N5O8S — CID 44588646

IUPAC3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C41H47F2N5O8S/c1-25(2)38(41(53)44-23-27-12-8-6-9-13-27)47-37(50)22-36(49)35(24-56-34-20-31(42)19-32(43)21-34)46-40(52)30-16-29(17-33(18-30)48(4)57(5,54)55)39(51)45-26(3)28-14-10-7-11-15-28/h6-21,25-26,35-36,38,49H,22-24H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)(H,47,50)/t26-,35+,36+,38+/m1/s1
InChIKeyMQPKSUFTZQEZNO-GXSFITMJSA-N
MW807.92 g/mol
LogP4.24
Rot. Bonds18

About 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide

3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (PubChem CID 44588646) has the molecular formula C41H47F2N5O8S and a molecular weight of 807.92 g/mol. Its IUPAC name is 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.

Molecular Properties

Compound Name3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
PubChem CID44588646
Molecular FormulaC41H47F2N5O8S
Molecular Weight807.92 g/mol
Exact Mass807.31
IUPAC Name3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
SMILESCC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1
InChIInChI=1S/C41H47F2N5O8S/c1-25(2)38(41(53)44-23-27-12-8-6-9-13-27)47-37(50)22-36(49)35(24-56-34-20-31(42)19-32(43)21-34)46-40(52)30-16-29(17-33(18-30)48(4)57(5,54)55)39(51)45-26(3)28-14-10-7-11-15-28/h6-21,25-26,35-36,38,49H,22-24H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)(H,47,50)/t26-,35+,36+,38+/m1/s1
InChIKeyMQPKSUFTZQEZNO-GXSFITMJSA-N
XLogP4.24
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.92
LogP ≤ 54.24
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide with MolForge

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Related Compounds

4-[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]-5-[[(1R)-1-phenylethyl]carbamoyl]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]benzoic acid
CID 44588647
4-[[[(2S)-2-[[(3S,4S)-5-(3,5-difluorophenoxy)-3-hydroxy-4-[[3-[methyl(methylsulfonyl)amino]benzoyl]amino]pentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 44588649
3-N-[(2S,3S,5R)-1-[(3,5-difluorophenyl)methoxy]-6-[[(2S)-1-[(4-fluorophenyl)methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-5-methyl-6-oxohexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 46881101
3-N-[(2S,3S,5R)-1-(3,5-difluorophenoxy)-3-hydroxy-5-methoxy-6-[(4-methoxyphenyl)methoxy]hexan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 45112336
4-[[[(2S)-2-[[4-benzyl-5-[3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]anilino]-4-hydroxy-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]methyl]benzoic acid
CID 45271107
3-N-[5-hydroxy-2,7-dimethyl-8-[[3-methyl-1-oxo-1-(pyridin-2-ylmethylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69294138
N-[(3S,4S)-1-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-3-hydroxy-6-methyl-1-oxoheptan-4-yl]-3-[benzylsulfonyl(methyl)amino]benzamide
CID 11787097
[3-[[(2S,3S,5S)-5-[[(2S)-1-(benzylamino)-3-ethyl-1-oxopentan-2-yl]carbamoyl]-3-hydroxy-6-methyl-1-phenylmethoxyheptan-2-yl]carbamoyl]-5-[[(1R)-1-phenylethyl]carbamoyl]phenyl]-methylsulfamic acid
CID 25096953
3-N-[(2S,3R)-3-hydroxy-1-phenyl-4-[[(1S)-1-phenylethyl]amino]butan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1S)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59569833
(2-amino-3-phenylpropyl) 3-[[(1R)-1-(4-fluorophenyl)ethyl]carbamoyl]-5-[methyl(methylsulfonyl)amino]benzoate
CID 11466674
3-N-[(2R)-1-[[(2S)-1-[[(2S)-1-(ethylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-oxopropan-2-yl]amino]-3-phenylmethoxypropan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide
CID 59298002
1-N-[(1R)-1-(4-fluorophenyl)ethyl]-3-N-[(2S,3S)-3-hydroxy-4-[4-(methylcarbamoyl)pyrazol-1-yl]-1-phenylbutan-2-yl]-5-[methyl(methylsulfonyl)amino]benzene-1,3-dicarboxamide
CID 72707873

Frequently Asked Questions

What is the IUPAC name of 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The IUPAC name of 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide (CID 44588646) is 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide.
What is the SMILES notation for 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The canonical SMILES for 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is CC(C)[C@H](NC(=O)C[C@H](O)[C@H](COc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccccc1.
What is the InChIKey of 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
The InChIKey is MQPKSUFTZQEZNO-GXSFITMJSA-N. The full InChI is InChI=1S/C41H47F2N5O8S/c1-25(2)38(41(53)44-23-27-12-8-6-9-13-27)47-37(50)22-36(49)35(24-56-34-20-31(42)19-32(43)21-34)46-40(52)30-16-29(17-33(18-30)48(4)57(5,54)55)39(51)45-26(3)28-14-10-7-11-15-28/h6-21,25-26,35-36,38,49H,22-24H2,1-5H3,(H,44,53)(H,45,51)(H,46,52)(H,47,50)/t26-,35+,36+,38+/m1/s1.
What are the key properties of 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide?
3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide has a molecular weight of 807.92 g/mol, XLogP of 4.24, 18 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N-[(2S,3S)-5-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-1-(3,5-difluorophenoxy)-3-hydroxy-5-oxopentan-2-yl]-5-[methyl(methylsulfonyl)amino]-1-N-[(1R)-1-phenylethyl]benzene-1,3-dicarboxamide is sourced from PubChem (CID 44588646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).