N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

C31H43F2N5O3 — CID 163463797

IUPACN-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]1CCC[C@H]1C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C31H43F2N5O3/c1-4-21-8-5-6-15-38(21)29(40)17-26(35-28(39)14-11-19(2)3)31(41)37-25-10-7-9-23(25)30-34-18-27(36-30)22-13-12-20(32)16-24(22)33/h12-13,16,19,21,23,25-26H,4-11,14-15,17-18H2,1-3H3,(H,35,39)(H,37,41)/t21-,23+,25-,26-/m0/s1
InChIKeyBQUXAUONNKNIAC-JZUMHQTLSA-N
MW571.71 g/mol
LogP4.55
Rot. Bonds11

About N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide

N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (PubChem CID 163463797) has the molecular formula C31H43F2N5O3 and a molecular weight of 571.71 g/mol. Its IUPAC name is N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.

Molecular Properties

Compound NameN-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
PubChem CID163463797
Molecular FormulaC31H43F2N5O3
Molecular Weight571.71 g/mol
Exact Mass571.33
IUPAC NameN-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]1CCC[C@H]1C1=NCC(c2ccc(F)cc2F)=N1
InChIInChI=1S/C31H43F2N5O3/c1-4-21-8-5-6-15-38(21)29(40)17-26(35-28(39)14-11-19(2)3)31(41)37-25-10-7-9-23(25)30-34-18-27(36-30)22-13-12-20(32)16-24(22)33/h12-13,16,19,21,23,25-26H,4-11,14-15,17-18H2,1-3H3,(H,35,39)(H,37,41)/t21-,23+,25-,26-/m0/s1
InChIKeyBQUXAUONNKNIAC-JZUMHQTLSA-N
XLogP4.55
TPSA103.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500571.71
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The IUPAC name of N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide (CID 163463797) is N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide.
What is the SMILES notation for N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The canonical SMILES for N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC(=O)CCC(C)C)C(=O)N[C@H]1CCC[C@H]1C1=NCC(c2ccc(F)cc2F)=N1.
What is the InChIKey of N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
The InChIKey is BQUXAUONNKNIAC-JZUMHQTLSA-N. The full InChI is InChI=1S/C31H43F2N5O3/c1-4-21-8-5-6-15-38(21)29(40)17-26(35-28(39)14-11-19(2)3)31(41)37-25-10-7-9-23(25)30-34-18-27(36-30)22-13-12-20(32)16-24(22)33/h12-13,16,19,21,23,25-26H,4-11,14-15,17-18H2,1-3H3,(H,35,39)(H,37,41)/t21-,23+,25-,26-/m0/s1.
What are the key properties of N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide?
N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide has a molecular weight of 571.71 g/mol, XLogP of 4.55, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[(1S,2R)-2-[5-(2,4-difluorophenyl)-4H-imidazol-2-yl]cyclopentyl]amino]-4-[(2S)-2-ethylpiperidin-1-yl]-1,4-dioxobutan-2-yl]-4-methylpentanamide is sourced from PubChem (CID 163463797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).