methyl 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]methyl]benzoate

C43H49F2N5O10S — CID 44588633

IUPACmethyl 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]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C43H49F2N5O10S/c1-25(2)39(42(55)46-23-27-12-14-29(15-13-27)43(56)59-5)49-38(52)22-37(51)36(24-60-35-20-32(44)19-33(45)21-35)48-41(54)31-16-30(17-34(18-31)50(4)61(6,57)58)40(53)47-26(3)28-10-8-7-9-11-28/h7-21,25-26,36-37,39,51H,22-24H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)(H,49,52)/t26-,36+,37+,39+/m1/s1
InChIKeyMRZRLAFQWPGOFA-KWFXOABXSA-N
MW865.95 g/mol
LogP4.02
Rot. Bonds19

About methyl 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]methyl]benzoate

methyl 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]methyl]benzoate (PubChem CID 44588633) has the molecular formula C43H49F2N5O10S and a molecular weight of 865.95 g/mol. Its IUPAC name is methyl 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]methyl]benzoate.

Molecular Properties

Compound Namemethyl 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]methyl]benzoate
PubChem CID44588633
Molecular FormulaC43H49F2N5O10S
Molecular Weight865.95 g/mol
Exact Mass865.32
IUPAC Namemethyl 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]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1
InChIInChI=1S/C43H49F2N5O10S/c1-25(2)39(42(55)46-23-27-12-14-29(15-13-27)43(56)59-5)49-38(52)22-37(51)36(24-60-35-20-32(44)19-33(45)21-35)48-41(54)31-16-30(17-34(18-31)50(4)61(6,57)58)40(53)47-26(3)28-10-8-7-9-11-28/h7-21,25-26,36-37,39,51H,22-24H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)(H,49,52)/t26-,36+,37+,39+/m1/s1
InChIKeyMRZRLAFQWPGOFA-KWFXOABXSA-N
XLogP4.02
TPSA209.54 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds19
Heavy Atoms61
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500865.95
LogP ≤ 54.02
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze methyl 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]methyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 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]methyl]benzoate?
The IUPAC name of methyl 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]methyl]benzoate (CID 44588633) is methyl 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]methyl]benzoate.
What is the SMILES notation for methyl 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]methyl]benzoate?
The canonical SMILES for methyl 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]methyl]benzoate is COC(=O)c1ccc(CNC(=O)[C@@H](NC(=O)C[C@H](O)[C@H](COc2cc(F)cc(F)c2)NC(=O)c2cc(C(=O)N[C@H](C)c3ccccc3)cc(N(C)S(C)(=O)=O)c2)C(C)C)cc1.
What is the InChIKey of methyl 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]methyl]benzoate?
The InChIKey is MRZRLAFQWPGOFA-KWFXOABXSA-N. The full InChI is InChI=1S/C43H49F2N5O10S/c1-25(2)39(42(55)46-23-27-12-14-29(15-13-27)43(56)59-5)49-38(52)22-37(51)36(24-60-35-20-32(44)19-33(45)21-35)48-41(54)31-16-30(17-34(18-31)50(4)61(6,57)58)40(53)47-26(3)28-10-8-7-9-11-28/h7-21,25-26,36-37,39,51H,22-24H2,1-6H3,(H,46,55)(H,47,53)(H,48,54)(H,49,52)/t26-,36+,37+,39+/m1/s1.
What are the key properties of methyl 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]methyl]benzoate?
methyl 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]methyl]benzoate has a molecular weight of 865.95 g/mol, XLogP of 4.02, 19 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]methyl]benzoate is sourced from PubChem (CID 44588633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).