(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

C26H29FN2O9S — CID 148671435

IUPAC(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(SCc2ccc(F)cc2)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H29FN2O9S/c27-19-8-4-17(5-9-19)15-39-20-10-6-18(7-11-20)24(33)28-14-2-1-3-23(37-16-30)38-26(36)29-21(25(34)35)12-13-22(31)32/h4-11,16,21,23H,1-3,12-15H2,(H,28,33)(H,29,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1
InChIKeyNPUICHFKNJKCKU-GMAHTHKFSA-N
MW564.59 g/mol
LogP3.56
Rot. Bonds17

About (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid

(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (PubChem CID 148671435) has the molecular formula C26H29FN2O9S and a molecular weight of 564.59 g/mol. Its IUPAC name is (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.

Molecular Properties

Compound Name(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
PubChem CID148671435
Molecular FormulaC26H29FN2O9S
Molecular Weight564.59 g/mol
Exact Mass564.16
IUPAC Name(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid
SMILESO=CO[C@H](CCCCNC(=O)c1ccc(SCc2ccc(F)cc2)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O
InChIInChI=1S/C26H29FN2O9S/c27-19-8-4-17(5-9-19)15-39-20-10-6-18(7-11-20)24(33)28-14-2-1-3-23(37-16-30)38-26(36)29-21(25(34)35)12-13-22(31)32/h4-11,16,21,23H,1-3,12-15H2,(H,28,33)(H,29,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1
InChIKeyNPUICHFKNJKCKU-GMAHTHKFSA-N
XLogP3.56
TPSA168.33 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500564.59
LogP ≤ 53.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The IUPAC name of (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid (CID 148671435) is (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid.
What is the SMILES notation for (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The canonical SMILES for (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is O=CO[C@H](CCCCNC(=O)c1ccc(SCc2ccc(F)cc2)cc1)OC(=O)N[C@@H](CCC(=O)O)C(=O)O.
What is the InChIKey of (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
The InChIKey is NPUICHFKNJKCKU-GMAHTHKFSA-N. The full InChI is InChI=1S/C26H29FN2O9S/c27-19-8-4-17(5-9-19)15-39-20-10-6-18(7-11-20)24(33)28-14-2-1-3-23(37-16-30)38-26(36)29-21(25(34)35)12-13-22(31)32/h4-11,16,21,23H,1-3,12-15H2,(H,28,33)(H,29,36)(H,31,32)(H,34,35)/t21-,23-/m0/s1.
What are the key properties of (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid?
(2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid has a molecular weight of 564.59 g/mol, XLogP of 3.56, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[(1S)-5-[[4-[(4-fluorophenyl)methylsulfanyl]benzoyl]amino]-1-formyloxypentoxy]carbonylamino]pentanedioic acid is sourced from PubChem (CID 148671435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).