[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

C28H40F2N4O7 — CID 118934170

IUPAC[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C
InChIInChI=1S/C28H40F2N4O7/c1-17(2)8-5-6-10-31-28(39)33-22(14-19-12-20(29)15-21(30)13-19)25(36)32-23(26(37)40-4)16-41-27(38)24-9-7-11-34(24)18(3)35/h12-13,15,17,22-24H,5-11,14,16H2,1-4H3,(H,32,36)(H2,31,33,39)/t22-,23-,24?/m0/s1
InChIKeyPAEFLMXIPRVZPY-NTZARQNWSA-N
MW582.65 g/mol
LogP2.21
Rot. Bonds14

About [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate

[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934170) has the molecular formula C28H40F2N4O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID118934170
Molecular FormulaC28H40F2N4O7
Molecular Weight582.65 g/mol
Exact Mass582.29
IUPAC Name[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C
InChIInChI=1S/C28H40F2N4O7/c1-17(2)8-5-6-10-31-28(39)33-22(14-19-12-20(29)15-21(30)13-19)25(36)32-23(26(37)40-4)16-41-27(38)24-9-7-11-34(24)18(3)35/h12-13,15,17,22-24H,5-11,14,16H2,1-4H3,(H,32,36)(H2,31,33,39)/t22-,23-,24?/m0/s1
InChIKeyPAEFLMXIPRVZPY-NTZARQNWSA-N
XLogP2.21
TPSA143.14 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500582.65
LogP ≤ 52.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-[[3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 145029898
[(2S,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(6-methylheptylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934349
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 118934327
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(4-methylhexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934166
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934163
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate
CID 118934167
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-[[(E)-7-methyloct-2-enoyl]amino]propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934248
(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)-N-prop-2-ynylpropanamide
CID 118934263
[(2S)-3-[[3-(3,5-difluorophenyl)-2-(2-phenylethoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 145029862
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(3-methylhexoxycarbonylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934184
[(2S,3S)-3-[[(2S)-2-[[(E)-3-cyclohexylprop-2-enoyl]amino]-3-(3,5-difluorophenyl)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
CID 118934238
ethyl (2S,4R)-1-[(2S)-2-[[(2S)-1-[(2S)-1-[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-[[4-(trifluoromethyl)phenyl]carbamoylamino]propanoyl]amino]propanoyl]pyrrolidine-2-carbonyl]piperidine-2-carbonyl]amino]propanoyl]-4-methylpyrrolidine-2-carboxylate
CID 134213487

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate (CID 118934170) is [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is COC(=O)[C@H](COC(=O)C1CCCN1C(C)=O)NC(=O)[C@H](Cc1cc(F)cc(F)c1)NC(=O)NCCCCC(C)C.
What is the InChIKey of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?
The InChIKey is PAEFLMXIPRVZPY-NTZARQNWSA-N. The full InChI is InChI=1S/C28H40F2N4O7/c1-17(2)8-5-6-10-31-28(39)33-22(14-19-12-20(29)15-21(30)13-19)25(36)32-23(26(37)40-4)16-41-27(38)24-9-7-11-34(24)18(3)35/h12-13,15,17,22-24H,5-11,14,16H2,1-4H3,(H,32,36)(H2,31,33,39)/t22-,23-,24?/m0/s1.
What are the key properties of [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate?
[(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 2.21, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[[(2S)-3-(3,5-difluorophenyl)-2-(5-methylhexylcarbamoylamino)propanoyl]amino]-3-methoxy-3-oxopropyl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).