(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

C22H22F2N4O6 — CID 162569186

IUPAC(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C22H22F2N4O6/c1-12(26-20(33)18-15-5-3-2-4-13(15)6-7-25-18)21(34)28-11-22(23,24)9-16(28)19(32)27-14(10-29)8-17(30)31/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,26,33)(H,27,32)(H,30,31)/t12-,14-,16?/m0/s1
InChIKeyNMOBJNFLPWNWCN-GKPPEQDDSA-N
MW476.44 g/mol
LogP0.75
Rot. Bonds8

About (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid

(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (PubChem CID 162569186) has the molecular formula C22H22F2N4O6 and a molecular weight of 476.44 g/mol. Its IUPAC name is (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.

Molecular Properties

Compound Name(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
PubChem CID162569186
Molecular FormulaC22H22F2N4O6
Molecular Weight476.44 g/mol
Exact Mass476.15
IUPAC Name(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid
SMILESC[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O
InChIInChI=1S/C22H22F2N4O6/c1-12(26-20(33)18-15-5-3-2-4-13(15)6-7-25-18)21(34)28-11-22(23,24)9-16(28)19(32)27-14(10-29)8-17(30)31/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,26,33)(H,27,32)(H,30,31)/t12-,14-,16?/m0/s1
InChIKeyNMOBJNFLPWNWCN-GKPPEQDDSA-N
XLogP0.75
TPSA145.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.44
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The IUPAC name of (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid (CID 162569186) is (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid.
What is the SMILES notation for (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The canonical SMILES for (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is C[C@H](NC(=O)c1nccc2ccccc12)C(=O)N1CC(F)(F)CC1C(=O)N[C@H](C=O)CC(=O)O.
What is the InChIKey of (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
The InChIKey is NMOBJNFLPWNWCN-GKPPEQDDSA-N. The full InChI is InChI=1S/C22H22F2N4O6/c1-12(26-20(33)18-15-5-3-2-4-13(15)6-7-25-18)21(34)28-11-22(23,24)9-16(28)19(32)27-14(10-29)8-17(30)31/h2-7,10,12,14,16H,8-9,11H2,1H3,(H,26,33)(H,27,32)(H,30,31)/t12-,14-,16?/m0/s1.
What are the key properties of (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid?
(3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid has a molecular weight of 476.44 g/mol, XLogP of 0.75, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[4,4-difluoro-1-[(2S)-2-(isoquinoline-1-carbonylamino)propanoyl]pyrrolidine-2-carbonyl]amino]-4-oxobutanoic acid is sourced from PubChem (CID 162569186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).