N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

C22H32F2N4O5 — CID 46240777

IUPACN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC1(C[C@H](NC(=O)N2CCOCC2)C(=O)NC2(C(=O)C(=O)NC3CC3)CC(F)(F)C2)CCC1
InChIInChI=1S/C22H32F2N4O5/c1-20(5-2-6-20)11-15(26-19(32)28-7-9-33-10-8-28)17(30)27-21(12-22(23,24)13-21)16(29)18(31)25-14-3-4-14/h14-15H,2-13H2,1H3,(H,25,31)(H,26,32)(H,27,30)/t15-/m0/s1
InChIKeyOLEVSKKFNPCGOG-HNNXBMFYSA-N
MW470.52 g/mol
LogP1.11
Rot. Bonds8

About N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide

N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (PubChem CID 46240777) has the molecular formula C22H32F2N4O5 and a molecular weight of 470.52 g/mol. Its IUPAC name is N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
PubChem CID46240777
Molecular FormulaC22H32F2N4O5
Molecular Weight470.52 g/mol
Exact Mass470.23
IUPAC NameN-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide
SMILESCC1(C[C@H](NC(=O)N2CCOCC2)C(=O)NC2(C(=O)C(=O)NC3CC3)CC(F)(F)C2)CCC1
InChIInChI=1S/C22H32F2N4O5/c1-20(5-2-6-20)11-15(26-19(32)28-7-9-33-10-8-28)17(30)27-21(12-22(23,24)13-21)16(29)18(31)25-14-3-4-14/h14-15H,2-13H2,1H3,(H,25,31)(H,26,32)(H,27,30)/t15-/m0/s1
InChIKeyOLEVSKKFNPCGOG-HNNXBMFYSA-N
XLogP1.11
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.52
LogP ≤ 51.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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 N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The IUPAC name of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide (CID 46240777) is N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The canonical SMILES for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is CC1(C[C@H](NC(=O)N2CCOCC2)C(=O)NC2(C(=O)C(=O)NC3CC3)CC(F)(F)C2)CCC1.
What is the InChIKey of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
The InChIKey is OLEVSKKFNPCGOG-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32F2N4O5/c1-20(5-2-6-20)11-15(26-19(32)28-7-9-33-10-8-28)17(30)27-21(12-22(23,24)13-21)16(29)18(31)25-14-3-4-14/h14-15H,2-13H2,1H3,(H,25,31)(H,26,32)(H,27,30)/t15-/m0/s1.
What are the key properties of N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide?
N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide has a molecular weight of 470.52 g/mol, XLogP of 1.11, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[1-[2-(cyclopropylamino)-2-oxoacetyl]-3,3-difluorocyclobutyl]amino]-3-(1-methylcyclobutyl)-1-oxopropan-2-yl]morpholine-4-carboxamide is sourced from PubChem (CID 46240777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).