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

C34H47F2N3O6 — CID 10189477

IUPAC6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic 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)NCCCCCC(=O)O)c1
InChIInChI=1S/C34H47F2N3O6/c1-4-15-39(16-5-2)34(45)26-12-10-11-25(20-26)33(44)38-29(19-23-17-27(35)22-28(36)18-23)30(40)21-24(6-3)32(43)37-14-9-7-8-13-31(41)42/h10-12,17-18,20,22,24,29-30,40H,4-9,13-16,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,41,42)/t24-,29+,30+/m1/s1
InChIKeyVGCDJFXZQIRXCZ-FRDKBHKLSA-N
MW631.76 g/mol
LogP5.11
Rot. Bonds20

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

6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid (PubChem CID 10189477) has the molecular formula C34H47F2N3O6 and a molecular weight of 631.76 g/mol. Its IUPAC name is 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid.

Molecular Properties

Compound Name6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid
PubChem CID10189477
Molecular FormulaC34H47F2N3O6
Molecular Weight631.76 g/mol
Exact Mass631.34
IUPAC Name6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic 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)NCCCCCC(=O)O)c1
InChIInChI=1S/C34H47F2N3O6/c1-4-15-39(16-5-2)34(45)26-12-10-11-25(20-26)33(44)38-29(19-23-17-27(35)22-28(36)18-23)30(40)21-24(6-3)32(43)37-14-9-7-8-13-31(41)42/h10-12,17-18,20,22,24,29-30,40H,4-9,13-16,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,41,42)/t24-,29+,30+/m1/s1
InChIKeyVGCDJFXZQIRXCZ-FRDKBHKLSA-N
XLogP5.11
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds20
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.76
LogP ≤ 55.11
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 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid?
The IUPAC name of 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid (CID 10189477) is 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid.
What is the SMILES notation for 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid?
The canonical SMILES for 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic 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)NCCCCCC(=O)O)c1.
What is the InChIKey of 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid?
The InChIKey is VGCDJFXZQIRXCZ-FRDKBHKLSA-N. The full InChI is InChI=1S/C34H47F2N3O6/c1-4-15-39(16-5-2)34(45)26-12-10-11-25(20-26)33(44)38-29(19-23-17-27(35)22-28(36)18-23)30(40)21-24(6-3)32(43)37-14-9-7-8-13-31(41)42/h10-12,17-18,20,22,24,29-30,40H,4-9,13-16,19,21H2,1-3H3,(H,37,43)(H,38,44)(H,41,42)/t24-,29+,30+/m1/s1.
What are the key properties of 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid?
6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid has a molecular weight of 631.76 g/mol, XLogP of 5.11, 20 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]hexanoic acid is sourced from PubChem (CID 10189477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).