(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H27F4N3O7 — CID 44569933

IUPAC(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)cc1C
InChIInChI=1S/C26H27F4N3O7/c1-12-4-5-15(8-13(12)2)6-7-31-25(38)26(39)32-14(3)24(37)33-18(10-20(35)36)19(34)11-40-23-21(29)16(27)9-17(28)22(23)30/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t14-,18-/m0/s1
InChIKeyBPRSHWIFKDPOAZ-KSSFIOAISA-N
MW569.51 g/mol
LogP1.63
Rot. Bonds12

About (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 44569933) has the molecular formula C26H27F4N3O7 and a molecular weight of 569.51 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID44569933
Molecular FormulaC26H27F4N3O7
Molecular Weight569.51 g/mol
Exact Mass569.18
IUPAC Name(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1ccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)cc1C
InChIInChI=1S/C26H27F4N3O7/c1-12-4-5-15(8-13(12)2)6-7-31-25(38)26(39)32-14(3)24(37)33-18(10-20(35)36)19(34)11-40-23-21(29)16(27)9-17(28)22(23)30/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t14-,18-/m0/s1
InChIKeyBPRSHWIFKDPOAZ-KSSFIOAISA-N
XLogP1.63
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500569.51
LogP ≤ 51.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 44569933) is (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is Cc1ccc(CCNC(=O)C(=O)N[C@@H](C)C(=O)N[C@@H](CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)cc1C.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is BPRSHWIFKDPOAZ-KSSFIOAISA-N. The full InChI is InChI=1S/C26H27F4N3O7/c1-12-4-5-15(8-13(12)2)6-7-31-25(38)26(39)32-14(3)24(37)33-18(10-20(35)36)19(34)11-40-23-21(29)16(27)9-17(28)22(23)30/h4-5,8-9,14,18H,6-7,10-11H2,1-3H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t14-,18-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 569.51 g/mol, XLogP of 1.63, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[[(2S)-2-[[2-[2-(3,4-dimethylphenyl)ethylamino]-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 44569933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).