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

C25H25F4N3O7 — CID 10231144

IUPAC(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H25F4N3O7/c1-12(2)21(32-25(38)24(37)30-10-13-6-4-3-5-7-13)23(36)31-16(9-18(34)35)17(33)11-39-22-19(28)14(26)8-15(27)20(22)29/h3-8,12,16,21H,9-11H2,1-2H3,(H,30,37)(H,31,36)(H,32,38)(H,34,35)/t16-,21-/m0/s1
InChIKeyPKQPMQYJGPSJFR-KKSFZXQISA-N
MW555.48 g/mol
LogP1.61
Rot. Bonds12

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

(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 10231144) has the molecular formula C25H25F4N3O7 and a molecular weight of 555.48 g/mol. Its IUPAC name is (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID10231144
Molecular FormulaC25H25F4N3O7
Molecular Weight555.48 g/mol
Exact Mass555.16
IUPAC Name(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F
InChIInChI=1S/C25H25F4N3O7/c1-12(2)21(32-25(38)24(37)30-10-13-6-4-3-5-7-13)23(36)31-16(9-18(34)35)17(33)11-39-22-19(28)14(26)8-15(27)20(22)29/h3-8,12,16,21H,9-11H2,1-2H3,(H,30,37)(H,31,36)(H,32,38)(H,34,35)/t16-,21-/m0/s1
InChIKeyPKQPMQYJGPSJFR-KKSFZXQISA-N
XLogP1.61
TPSA150.90 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.48
LogP ≤ 51.61
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-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 10231144) is (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CC(C)[C@H](NC(=O)C(=O)NCc1ccccc1)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-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is PKQPMQYJGPSJFR-KKSFZXQISA-N. The full InChI is InChI=1S/C25H25F4N3O7/c1-12(2)21(32-25(38)24(37)30-10-13-6-4-3-5-7-13)23(36)31-16(9-18(34)35)17(33)11-39-22-19(28)14(26)8-15(27)20(22)29/h3-8,12,16,21H,9-11H2,1-2H3,(H,30,37)(H,31,36)(H,32,38)(H,34,35)/t16-,21-/m0/s1.
What are the key properties of (3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[[(2S)-2-[[2-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 555.48 g/mol, XLogP of 1.61, 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-(benzylamino)-2-oxoacetyl]amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 10231144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).