1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

C22H31F2N5O5 — CID 53258690

IUPAC1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CF)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1
InChIInChI=1S/C22H31F2N5O5/c1-14(13-23)34-20(33)25-15(12-21(24)7-3-4-8-21)18(31)27-22(9-5-10-22)17(30)19(32)26-16-6-11-29(2)28-16/h6,11,14-15H,3-5,7-10,12-13H2,1-2H3,(H,25,33)(H,27,31)(H,26,28,32)/t14?,15-/m0/s1
InChIKeyFKSLRLWVGXWQGZ-LOACHALJSA-N
MW483.52 g/mol
LogP2.09
Rot. Bonds10

About 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate

1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (PubChem CID 53258690) has the molecular formula C22H31F2N5O5 and a molecular weight of 483.52 g/mol. Its IUPAC name is 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.

Molecular Properties

Compound Name1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
PubChem CID53258690
Molecular FormulaC22H31F2N5O5
Molecular Weight483.52 g/mol
Exact Mass483.23
IUPAC Name1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate
SMILESCC(CF)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1
InChIInChI=1S/C22H31F2N5O5/c1-14(13-23)34-20(33)25-15(12-21(24)7-3-4-8-21)18(31)27-22(9-5-10-22)17(30)19(32)26-16-6-11-29(2)28-16/h6,11,14-15H,3-5,7-10,12-13H2,1-2H3,(H,25,33)(H,27,31)(H,26,28,32)/t14?,15-/m0/s1
InChIKeyFKSLRLWVGXWQGZ-LOACHALJSA-N
XLogP2.09
TPSA131.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.52
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The IUPAC name of 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate (CID 53258690) is 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate.
What is the SMILES notation for 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The canonical SMILES for 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is CC(CF)OC(=O)N[C@@H](CC1(F)CCCC1)C(=O)NC1(C(=O)C(=O)Nc2ccn(C)n2)CCC1.
What is the InChIKey of 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
The InChIKey is FKSLRLWVGXWQGZ-LOACHALJSA-N. The full InChI is InChI=1S/C22H31F2N5O5/c1-14(13-23)34-20(33)25-15(12-21(24)7-3-4-8-21)18(31)27-22(9-5-10-22)17(30)19(32)26-16-6-11-29(2)28-16/h6,11,14-15H,3-5,7-10,12-13H2,1-2H3,(H,25,33)(H,27,31)(H,26,28,32)/t14?,15-/m0/s1.
What are the key properties of 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate?
1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate has a molecular weight of 483.52 g/mol, XLogP of 2.09, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoropropan-2-yl N-[(2S)-3-(1-fluorocyclopentyl)-1-[[1-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoacetyl]cyclobutyl]amino]-1-oxopropan-2-yl]carbamate is sourced from PubChem (CID 53258690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).