3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C27H27F4N3O6 — CID 20639701

IUPAC3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)n(C)c2ccccc12
InChIInChI=1S/C27H27F4N3O6/c1-12(2)23(33-27(39)24-13(3)14-7-5-6-8-18(14)34(24)4)26(38)32-17(10-20(36)37)19(35)11-40-25-21(30)15(28)9-16(29)22(25)31/h5-9,12,17,23H,10-11H2,1-4H3,(H,32,38)(H,33,39)(H,36,37)/t17?,23-/m0/s1
InChIKeyOZEKTCCOEMJUFK-VXLWULRPSA-N
MW565.52 g/mol
LogP3.41
Rot. Bonds11

About 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 20639701) has the molecular formula C27H27F4N3O6 and a molecular weight of 565.52 g/mol. Its IUPAC name is 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID20639701
Molecular FormulaC27H27F4N3O6
Molecular Weight565.52 g/mol
Exact Mass565.18
IUPAC Name3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCc1c(C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)n(C)c2ccccc12
InChIInChI=1S/C27H27F4N3O6/c1-12(2)23(33-27(39)24-13(3)14-7-5-6-8-18(14)34(24)4)26(38)32-17(10-20(36)37)19(35)11-40-25-21(30)15(28)9-16(29)22(25)31/h5-9,12,17,23H,10-11H2,1-4H3,(H,32,38)(H,33,39)(H,36,37)/t17?,23-/m0/s1
InChIKeyOZEKTCCOEMJUFK-VXLWULRPSA-N
XLogP3.41
TPSA126.73 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500565.52
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 20639701) is 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is Cc1c(C(=O)N[C@H](C(=O)NC(CC(=O)O)C(=O)COc2c(F)c(F)cc(F)c2F)C(C)C)n(C)c2ccccc12.
What is the InChIKey of 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is OZEKTCCOEMJUFK-VXLWULRPSA-N. The full InChI is InChI=1S/C27H27F4N3O6/c1-12(2)23(33-27(39)24-13(3)14-7-5-6-8-18(14)34(24)4)26(38)32-17(10-20(36)37)19(35)11-40-25-21(30)15(28)9-16(29)22(25)31/h5-9,12,17,23H,10-11H2,1-4H3,(H,32,38)(H,33,39)(H,36,37)/t17?,23-/m0/s1.
What are the key properties of 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 565.52 g/mol, XLogP of 3.41, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(1,3-dimethylindole-2-carbonyl)amino]-3-methylbutanoyl]amino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 20639701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).