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

C37H53F2N3O6 — CID 10233530

IUPACmethyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate
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)OC)c1
InChIInChI=1S/C37H53F2N3O6/c1-5-18-42(19-6-2)37(47)29-15-13-14-28(23-29)36(46)41-32(22-26-20-30(38)25-31(39)21-26)33(43)24-27(7-3)35(45)40-17-12-10-8-9-11-16-34(44)48-4/h13-15,20-21,23,25,27,32-33,43H,5-12,16-19,22,24H2,1-4H3,(H,40,45)(H,41,46)/t27-,32+,33+/m1/s1
InChIKeyAAEFFNYHGPFQKQ-LGBXHZPNSA-N
MW673.84 g/mol
LogP5.98
Rot. Bonds22

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

methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate (PubChem CID 10233530) has the molecular formula C37H53F2N3O6 and a molecular weight of 673.84 g/mol. Its IUPAC name is methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate.

Molecular Properties

Compound Namemethyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate
PubChem CID10233530
Molecular FormulaC37H53F2N3O6
Molecular Weight673.84 g/mol
Exact Mass673.39
IUPAC Namemethyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate
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)OC)c1
InChIInChI=1S/C37H53F2N3O6/c1-5-18-42(19-6-2)37(47)29-15-13-14-28(23-29)36(46)41-32(22-26-20-30(38)25-31(39)21-26)33(43)24-27(7-3)35(45)40-17-12-10-8-9-11-16-34(44)48-4/h13-15,20-21,23,25,27,32-33,43H,5-12,16-19,22,24H2,1-4H3,(H,40,45)(H,41,46)/t27-,32+,33+/m1/s1
InChIKeyAAEFFNYHGPFQKQ-LGBXHZPNSA-N
XLogP5.98
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.84
LogP ≤ 55.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate?
The IUPAC name of methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate (CID 10233530) is methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate.
What is the SMILES notation for methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate?
The canonical SMILES for methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate 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)OC)c1.
What is the InChIKey of methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate?
The InChIKey is AAEFFNYHGPFQKQ-LGBXHZPNSA-N. The full InChI is InChI=1S/C37H53F2N3O6/c1-5-18-42(19-6-2)37(47)29-15-13-14-28(23-29)36(46)41-32(22-26-20-30(38)25-31(39)21-26)33(43)24-27(7-3)35(45)40-17-12-10-8-9-11-16-34(44)48-4/h13-15,20-21,23,25,27,32-33,43H,5-12,16-19,22,24H2,1-4H3,(H,40,45)(H,41,46)/t27-,32+,33+/m1/s1.
What are the key properties of methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate?
methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate has a molecular weight of 673.84 g/mol, XLogP of 5.98, 22 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]octanoate is sourced from PubChem (CID 10233530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).