(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

C30H31F4N3O6 — CID 59191437

IUPAC(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1nc(Cc2ccccc2C(C)(C)C)ccc1=O
InChIInChI=1S/C30H31F4N3O6/c1-5-22(37-24(39)11-10-17(36-37)12-16-8-6-7-9-18(16)30(2,3)4)29(42)35-21(14-25(40)41)23(38)15-43-28-26(33)19(31)13-20(32)27(28)34/h6-11,13,21-22H,5,12,14-15H2,1-4H3,(H,35,42)(H,40,41)/t21-,22?/m0/s1
InChIKeyBTUSYFRQMRHRPV-HMTLIYDFSA-N
MW605.59 g/mol
LogP4.25
Rot. Bonds12

About (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid

(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (PubChem CID 59191437) has the molecular formula C30H31F4N3O6 and a molecular weight of 605.59 g/mol. Its IUPAC name is (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.

Molecular Properties

Compound Name(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
PubChem CID59191437
Molecular FormulaC30H31F4N3O6
Molecular Weight605.59 g/mol
Exact Mass605.21
IUPAC Name(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid
SMILESCCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1nc(Cc2ccccc2C(C)(C)C)ccc1=O
InChIInChI=1S/C30H31F4N3O6/c1-5-22(37-24(39)11-10-17(36-37)12-16-8-6-7-9-18(16)30(2,3)4)29(42)35-21(14-25(40)41)23(38)15-43-28-26(33)19(31)13-20(32)27(28)34/h6-11,13,21-22H,5,12,14-15H2,1-4H3,(H,35,42)(H,40,41)/t21-,22?/m0/s1
InChIKeyBTUSYFRQMRHRPV-HMTLIYDFSA-N
XLogP4.25
TPSA127.59 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500605.59
LogP ≤ 54.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The IUPAC name of (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid (CID 59191437) is (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid.
What is the SMILES notation for (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The canonical SMILES for (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is CCC(C(=O)N[C@@H](CC(=O)O)C(=O)COc1c(F)c(F)cc(F)c1F)n1nc(Cc2ccccc2C(C)(C)C)ccc1=O.
What is the InChIKey of (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
The InChIKey is BTUSYFRQMRHRPV-HMTLIYDFSA-N. The full InChI is InChI=1S/C30H31F4N3O6/c1-5-22(37-24(39)11-10-17(36-37)12-16-8-6-7-9-18(16)30(2,3)4)29(42)35-21(14-25(40)41)23(38)15-43-28-26(33)19(31)13-20(32)27(28)34/h6-11,13,21-22H,5,12,14-15H2,1-4H3,(H,35,42)(H,40,41)/t21-,22?/m0/s1.
What are the key properties of (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid?
(3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid has a molecular weight of 605.59 g/mol, XLogP of 4.25, 12 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[2-[3-[(2-tert-butylphenyl)methyl]-6-oxopyridazin-1-yl]butanoylamino]-4-oxo-5-(2,3,5,6-tetrafluorophenoxy)pentanoic acid is sourced from PubChem (CID 59191437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).