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

C22H25F4N3O7 — CID 11692105

IUPAC(3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H25F4N3O7/c1-10(27-21(34)22(35)28-11-5-3-2-4-6-11)20(33)29-14(8-16(31)32)15(30)9-36-19-17(25)12(23)7-13(24)18(19)26/h7,10-11,14H,2-6,8-9H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,31,32)/t10-,14-/m0/s1
InChIKeyQBPUULPBJSFVJP-HZMBPMFUSA-N
MW519.45 g/mol
LogP1.10
Rot. Bonds10

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

(3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 11692105) has the molecular formula C22H25F4N3O7 and a molecular weight of 519.45 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID11692105
Molecular FormulaC22H25F4N3O7
Molecular Weight519.45 g/mol
Exact Mass519.16
IUPAC Name(3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C22H25F4N3O7/c1-10(27-21(34)22(35)28-11-5-3-2-4-6-11)20(33)29-14(8-16(31)32)15(30)9-36-19-17(25)12(23)7-13(24)18(19)26/h7,10-11,14H,2-6,8-9H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,31,32)/t10-,14-/m0/s1
InChIKeyQBPUULPBJSFVJP-HZMBPMFUSA-N
XLogP1.10
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.45
LogP ≤ 51.10
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-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 11692105) is (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-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-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)NC1CCCCC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is QBPUULPBJSFVJP-HZMBPMFUSA-N. The full InChI is InChI=1S/C22H25F4N3O7/c1-10(27-21(34)22(35)28-11-5-3-2-4-6-11)20(33)29-14(8-16(31)32)15(30)9-36-19-17(25)12(23)7-13(24)18(19)26/h7,10-11,14H,2-6,8-9H2,1H3,(H,27,34)(H,28,35)(H,29,33)(H,31,32)/t10-,14-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 519.45 g/mol, XLogP of 1.10, 10 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-(cyclohexylamino)-2-oxoacetyl]amino]propanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 11692105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).