(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid

C26H28FN5O3 — CID 122460499

IUPAC(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid
SMILESC=CCN(CCC[C@@H](C(=O)O)N(C=O)c1ccc(-n2ccnn2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-2-14-30(25-17-23(25)19-5-7-20(27)8-6-19)15-3-4-24(26(34)35)31(18-33)21-9-11-22(12-10-21)32-16-13-28-29-32/h2,5-13,16,18,23-25H,1,3-4,14-15,17H2,(H,34,35)/t23-,24-,25+/m0/s1
InChIKeyDIVNROSRYFJCFH-CCDWMCETSA-N
MW477.54 g/mol
LogP3.65
Rot. Bonds13

About (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid

(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid (PubChem CID 122460499) has the molecular formula C26H28FN5O3 and a molecular weight of 477.54 g/mol. Its IUPAC name is (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid.

Molecular Properties

Compound Name(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid
PubChem CID122460499
Molecular FormulaC26H28FN5O3
Molecular Weight477.54 g/mol
Exact Mass477.22
IUPAC Name(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid
SMILESC=CCN(CCC[C@@H](C(=O)O)N(C=O)c1ccc(-n2ccnn2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1
InChIInChI=1S/C26H28FN5O3/c1-2-14-30(25-17-23(25)19-5-7-20(27)8-6-19)15-3-4-24(26(34)35)31(18-33)21-9-11-22(12-10-21)32-16-13-28-29-32/h2,5-13,16,18,23-25H,1,3-4,14-15,17H2,(H,34,35)/t23-,24-,25+/m0/s1
InChIKeyDIVNROSRYFJCFH-CCDWMCETSA-N
XLogP3.65
TPSA91.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.54
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid?
The IUPAC name of (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid (CID 122460499) is (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid.
What is the SMILES notation for (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid?
The canonical SMILES for (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid is C=CCN(CCC[C@@H](C(=O)O)N(C=O)c1ccc(-n2ccnn2)cc1)[C@@H]1C[C@H]1c1ccc(F)cc1.
What is the InChIKey of (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid?
The InChIKey is DIVNROSRYFJCFH-CCDWMCETSA-N. The full InChI is InChI=1S/C26H28FN5O3/c1-2-14-30(25-17-23(25)19-5-7-20(27)8-6-19)15-3-4-24(26(34)35)31(18-33)21-9-11-22(12-10-21)32-16-13-28-29-32/h2,5-13,16,18,23-25H,1,3-4,14-15,17H2,(H,34,35)/t23-,24-,25+/m0/s1.
What are the key properties of (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid?
(2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid has a molecular weight of 477.54 g/mol, XLogP of 3.65, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-[[(1R,2S)-2-(4-fluorophenyl)cyclopropyl]-prop-2-enylamino]-2-[N-formyl-4-(triazol-1-yl)anilino]pentanoic acid is sourced from PubChem (CID 122460499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).