[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid

C23H29FN4O4 — CID 69233792

IUPAC[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)N(CC1(Cc2ccc(F)cc2)CCC1)C(=O)O
InChIInChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)26-19-10-13-25-27-19)28(22(31)32)15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,31,32)(H2,25,26,27,30)/t18-/m0/s1
InChIKeyLITKRMSXXBDIPE-SFHVURJKSA-N
MW444.51 g/mol
LogP4.01
Rot. Bonds11

About [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid

[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid (PubChem CID 69233792) has the molecular formula C23H29FN4O4 and a molecular weight of 444.51 g/mol. Its IUPAC name is [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid.

Molecular Properties

Compound Name[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid
PubChem CID69233792
Molecular FormulaC23H29FN4O4
Molecular Weight444.51 g/mol
Exact Mass444.22
IUPAC Name[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid
SMILESCCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)N(CC1(Cc2ccc(F)cc2)CCC1)C(=O)O
InChIInChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)26-19-10-13-25-27-19)28(22(31)32)15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,31,32)(H2,25,26,27,30)/t18-/m0/s1
InChIKeyLITKRMSXXBDIPE-SFHVURJKSA-N
XLogP4.01
TPSA115.39 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.51
LogP ≤ 54.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid?
The IUPAC name of [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid (CID 69233792) is [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid.
What is the SMILES notation for [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid?
The canonical SMILES for [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid is CCCC[C@@H](C(=O)C(=O)Nc1ccn[nH]1)N(CC1(Cc2ccc(F)cc2)CCC1)C(=O)O.
What is the InChIKey of [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid?
The InChIKey is LITKRMSXXBDIPE-SFHVURJKSA-N. The full InChI is InChI=1S/C23H29FN4O4/c1-2-3-5-18(20(29)21(30)26-19-10-13-25-27-19)28(22(31)32)15-23(11-4-12-23)14-16-6-8-17(24)9-7-16/h6-10,13,18H,2-5,11-12,14-15H2,1H3,(H,31,32)(H2,25,26,27,30)/t18-/m0/s1.
What are the key properties of [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid?
[(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid has a molecular weight of 444.51 g/mol, XLogP of 4.01, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-1,2-dioxo-1-(1H-pyrazol-5-ylamino)heptan-3-yl]-[[1-[(4-fluorophenyl)methyl]cyclobutyl]methyl]carbamic acid is sourced from PubChem (CID 69233792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).