(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C26H25F4N3O7 — CID 44570379

IUPAC(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NCC1(c2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H25F4N3O7/c1-13(32-25(39)24(38)31-12-26(7-8-26)14-5-3-2-4-6-14)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)15(27)9-16(28)21(22)30/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t13-,17-/m0/s1
InChIKeyKWUGQOXZVURDLC-GUYCJALGSA-N
MW567.49 g/mol
LogP1.50
Rot. Bonds12

About (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 44570379) has the molecular formula C26H25F4N3O7 and a molecular weight of 567.49 g/mol. Its IUPAC name is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID44570379
Molecular FormulaC26H25F4N3O7
Molecular Weight567.49 g/mol
Exact Mass567.16
IUPAC Name(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESC[C@H](NC(=O)C(=O)NCC1(c2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C26H25F4N3O7/c1-13(32-25(39)24(38)31-12-26(7-8-26)14-5-3-2-4-6-14)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)15(27)9-16(28)21(22)30/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t13-,17-/m0/s1
InChIKeyKWUGQOXZVURDLC-GUYCJALGSA-N
XLogP1.50
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.49
LogP ≤ 51.50
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)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 44570379) is (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is C[C@H](NC(=O)C(=O)NCC1(c2ccccc2)CC1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F.
What is the InChIKey of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is KWUGQOXZVURDLC-GUYCJALGSA-N. The full InChI is InChI=1S/C26H25F4N3O7/c1-13(32-25(39)24(38)31-12-26(7-8-26)14-5-3-2-4-6-14)23(37)33-17(10-19(35)36)18(34)11-40-22-20(29)15(27)9-16(28)21(22)30/h2-6,9,13,17H,7-8,10-12H2,1H3,(H,31,38)(H,32,39)(H,33,37)(H,35,36)/t13-,17-/m0/s1.
What are the key properties of (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 567.49 g/mol, XLogP of 1.50, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-oxo-3-[[(2S)-2-[[2-oxo-2-[(1-phenylcyclopropyl)methylamino]acetyl]amino]propanoyl]amino]-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 44570379), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).