(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide

C29H39F2N7O3 — CID 155179531

IUPAC(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC1NC(Cc2ccc(F)cc2)NO1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1
InChIInChI=1S/C29H39F2N7O3/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27/h6,8-13,17,20,23-24,27,29,33-37H,3-5,7,14-16H2,1-2H3,(H,32,40)/t17-,20-,23-,24?,27?,29?/m0/s1
InChIKeySPKBZZJQQIROJV-PYVXUISFSA-N
MW571.67 g/mol
LogP2.75
Rot. Bonds10

About (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide

(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide (PubChem CID 155179531) has the molecular formula C29H39F2N7O3 and a molecular weight of 571.67 g/mol. Its IUPAC name is (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide.

Molecular Properties

Compound Name(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide
PubChem CID155179531
Molecular FormulaC29H39F2N7O3
Molecular Weight571.67 g/mol
Exact Mass571.31
IUPAC Name(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide
SMILESCC[C@H]1CCCCN1C(=O)C[C@H](NC1NC(Cc2ccc(F)cc2)NO1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1
InChIInChI=1S/C29H39F2N7O3/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27/h6,8-13,17,20,23-24,27,29,33-37H,3-5,7,14-16H2,1-2H3,(H,32,40)/t17-,20-,23-,24?,27?,29?/m0/s1
InChIKeySPKBZZJQQIROJV-PYVXUISFSA-N
XLogP2.75
TPSA118.79 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.67
LogP ≤ 52.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide?
The IUPAC name of (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide (CID 155179531) is (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide.
What is the SMILES notation for (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide?
The canonical SMILES for (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide is CC[C@H]1CCCCN1C(=O)C[C@H](NC1NC(Cc2ccc(F)cc2)NO1)C(=O)N[C@@H](C)C1Nc2cccc(F)c2N1.
What is the InChIKey of (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide?
The InChIKey is SPKBZZJQQIROJV-PYVXUISFSA-N. The full InChI is InChI=1S/C29H39F2N7O3/c1-3-20-7-4-5-14-38(20)25(39)16-23(34-29-35-24(37-41-29)15-18-10-12-19(30)13-11-18)28(40)32-17(2)27-33-22-9-6-8-21(31)26(22)36-27/h6,8-13,17,20,23-24,27,29,33-37H,3-5,7,14-16H2,1-2H3,(H,32,40)/t17-,20-,23-,24?,27?,29?/m0/s1.
What are the key properties of (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide?
(2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide has a molecular weight of 571.67 g/mol, XLogP of 2.75, 10 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-4-[(2S)-2-ethylpiperidin-1-yl]-N-[(1S)-1-(4-fluoro-2,3-dihydro-1H-benzimidazol-2-yl)ethyl]-2-[[3-[(4-fluorophenyl)methyl]-1,2,4-oxadiazolidin-5-yl]amino]-4-oxobutanamide is sourced from PubChem (CID 155179531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).