(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate

C34H32F3N5O5 — CID 87663848

IUPAC(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate
SMILESO=C(CCCNc1ccccn1)N[C@H](Cc1ccncc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H32F3N5O5/c35-34(36,37)33(46)47-31(44)22-27(26-13-11-25(12-14-26)24-7-2-1-3-8-24)42-32(45)28(21-23-15-19-38-20-16-23)41-30(43)10-6-18-40-29-9-4-5-17-39-29/h1-5,7-9,11-17,19-20,27-28H,6,10,18,21-22H2,(H,39,40)(H,41,43)(H,42,45)/t27?,28-/m1/s1
InChIKeyUUIKAVXRPRSYNJ-PLYLYKGUSA-N
MW647.65 g/mol
LogP4.94
Rot. Bonds14

About (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate

(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate (PubChem CID 87663848) has the molecular formula C34H32F3N5O5 and a molecular weight of 647.65 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate
PubChem CID87663848
Molecular FormulaC34H32F3N5O5
Molecular Weight647.65 g/mol
Exact Mass647.24
IUPAC Name(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate
SMILESO=C(CCCNc1ccccn1)N[C@H](Cc1ccncc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1
InChIInChI=1S/C34H32F3N5O5/c35-34(36,37)33(46)47-31(44)22-27(26-13-11-25(12-14-26)24-7-2-1-3-8-24)42-32(45)28(21-23-15-19-38-20-16-23)41-30(43)10-6-18-40-29-9-4-5-17-39-29/h1-5,7-9,11-17,19-20,27-28H,6,10,18,21-22H2,(H,39,40)(H,41,43)(H,42,45)/t27?,28-/m1/s1
InChIKeyUUIKAVXRPRSYNJ-PLYLYKGUSA-N
XLogP4.94
TPSA139.38 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.65
LogP ≤ 54.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate?
The IUPAC name of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate (CID 87663848) is (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate is O=C(CCCNc1ccccn1)N[C@H](Cc1ccncc1)C(=O)NC(CC(=O)OC(=O)C(F)(F)F)c1ccc(-c2ccccc2)cc1.
What is the InChIKey of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate?
The InChIKey is UUIKAVXRPRSYNJ-PLYLYKGUSA-N. The full InChI is InChI=1S/C34H32F3N5O5/c35-34(36,37)33(46)47-31(44)22-27(26-13-11-25(12-14-26)24-7-2-1-3-8-24)42-32(45)28(21-23-15-19-38-20-16-23)41-30(43)10-6-18-40-29-9-4-5-17-39-29/h1-5,7-9,11-17,19-20,27-28H,6,10,18,21-22H2,(H,39,40)(H,41,43)(H,42,45)/t27?,28-/m1/s1.
What are the key properties of (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate?
(2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate has a molecular weight of 647.65 g/mol, XLogP of 4.94, 14 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 3-(4-phenylphenyl)-3-[[(2R)-3-pyridin-4-yl-2-[4-(pyridin-2-ylamino)butanoylamino]propanoyl]amino]propanoate is sourced from PubChem (CID 87663848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).