[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

C28H40F2N4O7 — CID 118934163

IUPAC[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILESCCCCCCNC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C28H40F2N4O7/c1-5-6-7-8-11-31-28(39)32-22(15-19-13-20(29)16-21(30)14-19)25(36)33-24(27(38)40-4)17(2)41-26(37)23-10-9-12-34(23)18(3)35/h13-14,16-17,22-24H,5-12,15H2,1-4H3,(H,33,36)(H2,31,32,39)/t17-,22+,23?,24+/m1/s1
InChIKeyJFRHWAPXUHRZRX-DCUUSRKRSA-N
MW582.65 g/mol
LogP2.36
Rot. Bonds14

About [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate

[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (PubChem CID 118934163) has the molecular formula C28H40F2N4O7 and a molecular weight of 582.65 g/mol. Its IUPAC name is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.

Molecular Properties

Compound Name[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
PubChem CID118934163
Molecular FormulaC28H40F2N4O7
Molecular Weight582.65 g/mol
Exact Mass582.29
IUPAC Name[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate
SMILESCCCCCCNC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(=O)C1CCCN1C(C)=O
InChIInChI=1S/C28H40F2N4O7/c1-5-6-7-8-11-31-28(39)32-22(15-19-13-20(29)16-21(30)14-19)25(36)33-24(27(38)40-4)17(2)41-26(37)23-10-9-12-34(23)18(3)35/h13-14,16-17,22-24H,5-12,15H2,1-4H3,(H,33,36)(H2,31,32,39)/t17-,22+,23?,24+/m1/s1
InChIKeyJFRHWAPXUHRZRX-DCUUSRKRSA-N
XLogP2.36
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 ≤ 52.36
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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Frequently Asked Questions

What is the IUPAC name of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The IUPAC name of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate (CID 118934163) is [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate.
What is the SMILES notation for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The canonical SMILES for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is CCCCCCNC(=O)N[C@@H](Cc1cc(F)cc(F)c1)C(=O)N[C@H](C(=O)OC)[C@@H](C)OC(=O)C1CCCN1C(C)=O.
What is the InChIKey of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
The InChIKey is JFRHWAPXUHRZRX-DCUUSRKRSA-N. The full InChI is InChI=1S/C28H40F2N4O7/c1-5-6-7-8-11-31-28(39)32-22(15-19-13-20(29)16-21(30)14-19)25(36)33-24(27(38)40-4)17(2)41-26(37)23-10-9-12-34(23)18(3)35/h13-14,16-17,22-24H,5-12,15H2,1-4H3,(H,33,36)(H2,31,32,39)/t17-,22+,23?,24+/m1/s1.
What are the key properties of [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate?
[(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate has a molecular weight of 582.65 g/mol, XLogP of 2.36, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S)-3-[[(2S)-3-(3,5-difluorophenyl)-2-(hexylcarbamoylamino)propanoyl]amino]-4-methoxy-4-oxobutan-2-yl] 1-acetylpyrrolidine-2-carboxylate is sourced from PubChem (CID 118934163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).