4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

C35H48N4O4S — CID 44577892

IUPAC4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCSc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C35H48N4O4S/c1-44-30-11-9-29(10-12-30)32(40)38-35(17-5-6-18-35)34(42)37-31(23-26-7-3-2-4-8-26)33(41)36-24-27-13-19-39(20-14-27)25-28-15-21-43-22-16-28/h2-4,7-12,27-28,31H,5-6,13-25H2,1H3,(H,36,41)(H,37,42)(H,38,40)/t31-/m1/s1
InChIKeyYGYBZZOGZBHMJS-WJOKGBTCSA-N
MW620.86 g/mol
LogP4.43
Rot. Bonds12

About 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide

4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (PubChem CID 44577892) has the molecular formula C35H48N4O4S and a molecular weight of 620.86 g/mol. Its IUPAC name is 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.

Molecular Properties

Compound Name4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
PubChem CID44577892
Molecular FormulaC35H48N4O4S
Molecular Weight620.86 g/mol
Exact Mass620.34
IUPAC Name4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide
SMILESCSc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1
InChIInChI=1S/C35H48N4O4S/c1-44-30-11-9-29(10-12-30)32(40)38-35(17-5-6-18-35)34(42)37-31(23-26-7-3-2-4-8-26)33(41)36-24-27-13-19-39(20-14-27)25-28-15-21-43-22-16-28/h2-4,7-12,27-28,31H,5-6,13-25H2,1H3,(H,36,41)(H,37,42)(H,38,40)/t31-/m1/s1
InChIKeyYGYBZZOGZBHMJS-WJOKGBTCSA-N
XLogP4.43
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500620.86
LogP ≤ 54.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The IUPAC name of 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide (CID 44577892) is 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide.
What is the SMILES notation for 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The canonical SMILES for 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is CSc1ccc(C(=O)NC2(C(=O)N[C@H](Cc3ccccc3)C(=O)NCC3CCN(CC4CCOCC4)CC3)CCCC2)cc1.
What is the InChIKey of 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
The InChIKey is YGYBZZOGZBHMJS-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H48N4O4S/c1-44-30-11-9-29(10-12-30)32(40)38-35(17-5-6-18-35)34(42)37-31(23-26-7-3-2-4-8-26)33(41)36-24-27-13-19-39(20-14-27)25-28-15-21-43-22-16-28/h2-4,7-12,27-28,31H,5-6,13-25H2,1H3,(H,36,41)(H,37,42)(H,38,40)/t31-/m1/s1.
What are the key properties of 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide?
4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide has a molecular weight of 620.86 g/mol, XLogP of 4.43, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfanyl-N-[1-[[(2R)-1-[[1-(oxan-4-ylmethyl)piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]benzamide is sourced from PubChem (CID 44577892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).