(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid

C35H43F3N4O4 — CID 170025788

IUPAC(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
SMILESCc1cc(-c2c(C)cccc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2nc(CCN3C[C@H](F)[C@@H](F)C3)cc(C)c2=O)c1F
InChIInChI=1S/C35H43F3N4O4/c1-19(2)12-30(42-35(46)23(6)14-25(40-42)10-11-41-17-27(36)28(37)18-41)34(45)39-29(16-31(43)44)26-15-24(13-22(5)33(26)38)32-20(3)8-7-9-21(32)4/h7-9,13-15,19,27-30H,10-12,16-18H2,1-6H3,(H,39,45)(H,43,44)/t27-,28-,29-,30-/m0/s1
InChIKeyMDZXBPJMTFWBKM-KRCBVYEFSA-N
MW640.75 g/mol
LogP5.74
Rot. Bonds12

About (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid

(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid (PubChem CID 170025788) has the molecular formula C35H43F3N4O4 and a molecular weight of 640.75 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
PubChem CID170025788
Molecular FormulaC35H43F3N4O4
Molecular Weight640.75 g/mol
Exact Mass640.32
IUPAC Name(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid
SMILESCc1cc(-c2c(C)cccc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2nc(CCN3C[C@H](F)[C@@H](F)C3)cc(C)c2=O)c1F
InChIInChI=1S/C35H43F3N4O4/c1-19(2)12-30(42-35(46)23(6)14-25(40-42)10-11-41-17-27(36)28(37)18-41)34(45)39-29(16-31(43)44)26-15-24(13-22(5)33(26)38)32-20(3)8-7-9-21(32)4/h7-9,13-15,19,27-30H,10-12,16-18H2,1-6H3,(H,39,45)(H,43,44)/t27-,28-,29-,30-/m0/s1
InChIKeyMDZXBPJMTFWBKM-KRCBVYEFSA-N
XLogP5.74
TPSA104.53 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid (CID 170025788) is (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid is Cc1cc(-c2c(C)cccc2C)cc([C@H](CC(=O)O)NC(=O)[C@H](CC(C)C)n2nc(CCN3C[C@H](F)[C@@H](F)C3)cc(C)c2=O)c1F.
What is the InChIKey of (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid?
The InChIKey is MDZXBPJMTFWBKM-KRCBVYEFSA-N. The full InChI is InChI=1S/C35H43F3N4O4/c1-19(2)12-30(42-35(46)23(6)14-25(40-42)10-11-41-17-27(36)28(37)18-41)34(45)39-29(16-31(43)44)26-15-24(13-22(5)33(26)38)32-20(3)8-7-9-21(32)4/h7-9,13-15,19,27-30H,10-12,16-18H2,1-6H3,(H,39,45)(H,43,44)/t27-,28-,29-,30-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid?
(3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid has a molecular weight of 640.75 g/mol, XLogP of 5.74, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[3-[2-[(3S,4S)-3,4-difluoropyrrolidin-1-yl]ethyl]-5-methyl-6-oxopyridazin-1-yl]-4-methylpentanoyl]amino]-3-[5-(2,6-dimethylphenyl)-2-fluoro-3-methylphenyl]propanoic acid is sourced from PubChem (CID 170025788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).