8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid

C36H51F2N3O6 — CID 10305107

IUPAC8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCCCC(=O)O)c1
InChIInChI=1S/C36H51F2N3O6/c1-4-17-41(18-5-2)36(47)28-14-12-13-27(22-28)35(46)40-31(21-25-19-29(37)24-30(38)20-25)32(42)23-26(6-3)34(45)39-16-11-9-7-8-10-15-33(43)44/h12-14,19-20,22,24,26,31-32,42H,4-11,15-18,21,23H2,1-3H3,(H,39,45)(H,40,46)(H,43,44)/t26-,31+,32+/m1/s1
InChIKeyQXPWEFXYHVCZEV-GWTOPCPNSA-N
MW659.82 g/mol
LogP5.89
Rot. Bonds22

About 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid

8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid (PubChem CID 10305107) has the molecular formula C36H51F2N3O6 and a molecular weight of 659.82 g/mol. Its IUPAC name is 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid.

Molecular Properties

Compound Name8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid
PubChem CID10305107
Molecular FormulaC36H51F2N3O6
Molecular Weight659.82 g/mol
Exact Mass659.37
IUPAC Name8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid
SMILESCCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCCCC(=O)O)c1
InChIInChI=1S/C36H51F2N3O6/c1-4-17-41(18-5-2)36(47)28-14-12-13-27(22-28)35(46)40-31(21-25-19-29(37)24-30(38)20-25)32(42)23-26(6-3)34(45)39-16-11-9-7-8-10-15-33(43)44/h12-14,19-20,22,24,26,31-32,42H,4-11,15-18,21,23H2,1-3H3,(H,39,45)(H,40,46)(H,43,44)/t26-,31+,32+/m1/s1
InChIKeyQXPWEFXYHVCZEV-GWTOPCPNSA-N
XLogP5.89
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds22
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500659.82
LogP ≤ 55.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid?
The IUPAC name of 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid (CID 10305107) is 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid.
What is the SMILES notation for 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid?
The canonical SMILES for 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid is CCCN(CCC)C(=O)c1cccc(C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@@H](O)C[C@@H](CC)C(=O)NCCCCCCCC(=O)O)c1.
What is the InChIKey of 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid?
The InChIKey is QXPWEFXYHVCZEV-GWTOPCPNSA-N. The full InChI is InChI=1S/C36H51F2N3O6/c1-4-17-41(18-5-2)36(47)28-14-12-13-27(22-28)35(46)40-31(21-25-19-29(37)24-30(38)20-25)32(42)23-26(6-3)34(45)39-16-11-9-7-8-10-15-33(43)44/h12-14,19-20,22,24,26,31-32,42H,4-11,15-18,21,23H2,1-3H3,(H,39,45)(H,40,46)(H,43,44)/t26-,31+,32+/m1/s1.
What are the key properties of 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid?
8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid has a molecular weight of 659.82 g/mol, XLogP of 5.89, 22 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoic acid is sourced from PubChem (CID 10305107), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).