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

C44H52F3N5O8S — CID 46881101

IUPAC3-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
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C44H52F3N5O8S/c1-26(2)40(44(57)48-23-29-12-14-34(45)15-13-29)51-41(54)27(3)16-39(53)38(25-60-24-30-17-35(46)22-36(47)18-30)50-43(56)33-19-32(20-37(21-33)52(5)61(6,58)59)42(55)49-28(4)31-10-8-7-9-11-31/h7-15,17-22,26-28,38-40,53H,16,23-25H2,1-6H3,(H,48,57)(H,49,55)(H,50,56)(H,51,54)/t27-,28-,38+,39+,40+/m1/s1
InChIKeyPDGSBHJMRKZCMC-VVMBBGICSA-N
MW867.99 g/mol
LogP5.15
Rot. Bonds20

About 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

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 (PubChem CID 46881101) has the molecular formula C44H52F3N5O8S and a molecular weight of 867.99 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-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
PubChem CID46881101
Molecular FormulaC44H52F3N5O8S
Molecular Weight867.99 g/mol
Exact Mass867.35
IUPAC Name3-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
SMILESCC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(F)cc1
InChIInChI=1S/C44H52F3N5O8S/c1-26(2)40(44(57)48-23-29-12-14-34(45)15-13-29)51-41(54)27(3)16-39(53)38(25-60-24-30-17-35(46)22-36(47)18-30)50-43(56)33-19-32(20-37(21-33)52(5)61(6,58)59)42(55)49-28(4)31-10-8-7-9-11-31/h7-15,17-22,26-28,38-40,53H,16,23-25H2,1-6H3,(H,48,57)(H,49,55)(H,50,56)(H,51,54)/t27-,28-,38+,39+,40+/m1/s1
InChIKeyPDGSBHJMRKZCMC-VVMBBGICSA-N
XLogP5.15
TPSA183.24 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds20
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.99
LogP ≤ 55.15
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

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
[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-[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
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
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
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
3-[[(2R)-2-amino-3-phenylpropoxy]methyl]-N-[(1R)-1-(4-fluorophenyl)ethyl]-5-[methyl(methylsulfonyl)amino]benzamide
CID 46881613
3-N-[7-acetamido-5-hydroxy-2-methyl-8-[[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293819
3-N-[5-hydroxy-2,7-dimethyl-8-[[1-(2-methylpropylamino)-1-oxobutan-2-yl]amino]-8-oxooctan-4-yl]-5-[methyl(methylsulfonyl)amino]-1-N-(1-phenylethyl)benzene-1,3-dicarboxamide
CID 69293321
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-amino-N-[8-[[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]amino]-5-hydroxy-2,7-dimethyl-8-oxooctan-4-yl]-5-[benzylsulfonyl(methyl)amino]benzamide
CID 91057455
(2R,4S,5S)-5-azido-N-[(2S)-1-(benzylamino)-3-methyl-1-oxobutan-2-yl]-6-[(3,5-difluorophenyl)methoxy]-4-hydroxy-2-methylhexanamide
CID 45277225

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)[C@H](NC(=O)[C@H](C)C[C@H](O)[C@H](COCc1cc(F)cc(F)c1)NC(=O)c1cc(C(=O)N[C@H](C)c2ccccc2)cc(N(C)S(C)(=O)=O)c1)C(=O)NCc1ccc(F)cc1.
What is the InChIKey of 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?
The InChIKey is PDGSBHJMRKZCMC-VVMBBGICSA-N. The full InChI is InChI=1S/C44H52F3N5O8S/c1-26(2)40(44(57)48-23-29-12-14-34(45)15-13-29)51-41(54)27(3)16-39(53)38(25-60-24-30-17-35(46)22-36(47)18-30)50-43(56)33-19-32(20-37(21-33)52(5)61(6,58)59)42(55)49-28(4)31-10-8-7-9-11-31/h7-15,17-22,26-28,38-40,53H,16,23-25H2,1-6H3,(H,48,57)(H,49,55)(H,50,56)(H,51,54)/t27-,28-,38+,39+,40+/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 867.99 g/mol, XLogP of 5.15, 20 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 46881101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).