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

C33H45F2N3O6 — CID 10282555

IUPAC5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic 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)NCCCCC(=O)O)c1
InChIInChI=1S/C33H45F2N3O6/c1-4-14-38(15-5-2)33(44)25-11-9-10-24(19-25)32(43)37-28(18-22-16-26(34)21-27(35)17-22)29(39)20-23(6-3)31(42)36-13-8-7-12-30(40)41/h9-11,16-17,19,21,23,28-29,39H,4-8,12-15,18,20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)/t23-,28+,29+/m1/s1
InChIKeyZKWKVFUBEDCLBE-MGONOCMRSA-N
MW617.73 g/mol
LogP4.72
Rot. Bonds19

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

5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid (PubChem CID 10282555) has the molecular formula C33H45F2N3O6 and a molecular weight of 617.73 g/mol. Its IUPAC name is 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid.

Molecular Properties

Compound Name5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid
PubChem CID10282555
Molecular FormulaC33H45F2N3O6
Molecular Weight617.73 g/mol
Exact Mass617.33
IUPAC Name5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic 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)NCCCCC(=O)O)c1
InChIInChI=1S/C33H45F2N3O6/c1-4-14-38(15-5-2)33(44)25-11-9-10-24(19-25)32(43)37-28(18-22-16-26(34)21-27(35)17-22)29(39)20-23(6-3)31(42)36-13-8-7-12-30(40)41/h9-11,16-17,19,21,23,28-29,39H,4-8,12-15,18,20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)/t23-,28+,29+/m1/s1
InChIKeyZKWKVFUBEDCLBE-MGONOCMRSA-N
XLogP4.72
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500617.73
LogP ≤ 54.72
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 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid?
The IUPAC name of 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid (CID 10282555) is 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid.
What is the SMILES notation for 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid?
The canonical SMILES for 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic 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)NCCCCC(=O)O)c1.
What is the InChIKey of 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid?
The InChIKey is ZKWKVFUBEDCLBE-MGONOCMRSA-N. The full InChI is InChI=1S/C33H45F2N3O6/c1-4-14-38(15-5-2)33(44)25-11-9-10-24(19-25)32(43)37-28(18-22-16-26(34)21-27(35)17-22)29(39)20-23(6-3)31(42)36-13-8-7-12-30(40)41/h9-11,16-17,19,21,23,28-29,39H,4-8,12-15,18,20H2,1-3H3,(H,36,42)(H,37,43)(H,40,41)/t23-,28+,29+/m1/s1.
What are the key properties of 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid?
5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid has a molecular weight of 617.73 g/mol, XLogP of 4.72, 19 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]pentanoic acid is sourced from PubChem (CID 10282555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).