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

C32H43F2N3O6 — CID 10282270

IUPAC4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic 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)NCCCC(=O)O)c1
InChIInChI=1S/C32H43F2N3O6/c1-4-13-37(14-5-2)32(43)24-10-7-9-23(18-24)31(42)36-27(17-21-15-25(33)20-26(34)16-21)28(38)19-22(6-3)30(41)35-12-8-11-29(39)40/h7,9-10,15-16,18,20,22,27-28,38H,4-6,8,11-14,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,39,40)/t22-,27+,28+/m1/s1
InChIKeyUNMRHLWSLAAHOI-WWEDSPNTSA-N
MW603.71 g/mol
LogP4.33
Rot. Bonds18

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

4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid (PubChem CID 10282270) has the molecular formula C32H43F2N3O6 and a molecular weight of 603.71 g/mol. Its IUPAC name is 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid
PubChem CID10282270
Molecular FormulaC32H43F2N3O6
Molecular Weight603.71 g/mol
Exact Mass603.31
IUPAC Name4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic 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)NCCCC(=O)O)c1
InChIInChI=1S/C32H43F2N3O6/c1-4-13-37(14-5-2)32(43)24-10-7-9-23(18-24)31(42)36-27(17-21-15-25(33)20-26(34)16-21)28(38)19-22(6-3)30(41)35-12-8-11-29(39)40/h7,9-10,15-16,18,20,22,27-28,38H,4-6,8,11-14,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,39,40)/t22-,27+,28+/m1/s1
InChIKeyUNMRHLWSLAAHOI-WWEDSPNTSA-N
XLogP4.33
TPSA136.04 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.71
LogP ≤ 54.33
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 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid?
The IUPAC name of 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid (CID 10282270) is 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid?
The canonical SMILES for 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic 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)NCCCC(=O)O)c1.
What is the InChIKey of 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid?
The InChIKey is UNMRHLWSLAAHOI-WWEDSPNTSA-N. The full InChI is InChI=1S/C32H43F2N3O6/c1-4-13-37(14-5-2)32(43)24-10-7-9-23(18-24)31(42)36-27(17-21-15-25(33)20-26(34)16-21)28(38)19-22(6-3)30(41)35-12-8-11-29(39)40/h7,9-10,15-16,18,20,22,27-28,38H,4-6,8,11-14,17,19H2,1-3H3,(H,35,41)(H,36,42)(H,39,40)/t22-,27+,28+/m1/s1.
What are the key properties of 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid?
4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid has a molecular weight of 603.71 g/mol, XLogP of 4.33, 18 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,4S,5S)-6-(3,5-difluorophenyl)-5-[[3-(dipropylcarbamoyl)benzoyl]amino]-2-ethyl-4-hydroxyhexanoyl]amino]butanoic acid is sourced from PubChem (CID 10282270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).