N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

C37H43F2N3O6 — CID 70340999

IUPACN-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)C2C(=O)NCc2cccc(OCC3CC3)c2)c1
InChIInChI=1S/C37H43F2N3O6/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45)/t29-,31-,32?/m0/s1
InChIKeyUIDSVTSFQLGYOZ-AQBAIUPUSA-N
MW663.76 g/mol
LogP4.69
Rot. Bonds12

About N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide

N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (PubChem CID 70340999) has the molecular formula C37H43F2N3O6 and a molecular weight of 663.76 g/mol. Its IUPAC name is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.

Molecular Properties

Compound NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
PubChem CID70340999
Molecular FormulaC37H43F2N3O6
Molecular Weight663.76 g/mol
Exact Mass663.31
IUPAC NameN-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide
SMILESCc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)C2C(=O)NCc2cccc(OCC3CC3)c2)c1
InChIInChI=1S/C37H43F2N3O6/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45)/t29-,31-,32?/m0/s1
InChIKeyUIDSVTSFQLGYOZ-AQBAIUPUSA-N
XLogP4.69
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500663.76
LogP ≤ 54.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The IUPAC name of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide (CID 70340999) is N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide.
What is the SMILES notation for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The canonical SMILES for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is Cc1cc(O)c(C)c(C(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N2CC(F)(F)C(C)(C)C2C(=O)NCc2cccc(OCC3CC3)c2)c1.
What is the InChIKey of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
The InChIKey is UIDSVTSFQLGYOZ-AQBAIUPUSA-N. The full InChI is InChI=1S/C37H43F2N3O6/c1-22-15-28(23(2)30(43)16-22)33(45)41-29(18-24-9-6-5-7-10-24)31(44)35(47)42-21-37(38,39)36(3,4)32(42)34(46)40-19-26-11-8-12-27(17-26)48-20-25-13-14-25/h5-12,15-17,25,29,31-32,43-44H,13-14,18-21H2,1-4H3,(H,40,46)(H,41,45)/t29-,31-,32?/m0/s1.
What are the key properties of N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide?
N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide has a molecular weight of 663.76 g/mol, XLogP of 4.69, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(cyclopropylmethoxy)phenyl]methyl]-4,4-difluoro-1-[(2S,3S)-2-hydroxy-3-[(3-hydroxy-2,5-dimethylbenzoyl)amino]-4-phenylbutanoyl]-3,3-dimethylpyrrolidine-2-carboxamide is sourced from PubChem (CID 70340999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).