6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

C38H50N4O4S — CID 46224478

IUPAC6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5(C)CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C38H50N4O4S/c1-27-10-11-30-24-33(47-32(30)22-27)35(44)41-38(14-6-7-15-38)36(45)40-31(23-28-8-4-3-5-9-28)34(43)39-25-29-12-18-42(19-13-29)26-37(2)16-20-46-21-17-37/h3-5,8-11,22,24,29,31H,6-7,12-21,23,25-26H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t31-/m1/s1
InChIKeyJLHDRDINEIJNLS-WJOKGBTCSA-N
MW658.91 g/mol
LogP5.62
Rot. Bonds11

About 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide

6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (PubChem CID 46224478) has the molecular formula C38H50N4O4S and a molecular weight of 658.91 g/mol. Its IUPAC name is 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
PubChem CID46224478
Molecular FormulaC38H50N4O4S
Molecular Weight658.91 g/mol
Exact Mass658.36
IUPAC Name6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide
SMILESCc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5(C)CCOCC5)CC4)CCCC3)sc2c1
InChIInChI=1S/C38H50N4O4S/c1-27-10-11-30-24-33(47-32(30)22-27)35(44)41-38(14-6-7-15-38)36(45)40-31(23-28-8-4-3-5-9-28)34(43)39-25-29-12-18-42(19-13-29)26-37(2)16-20-46-21-17-37/h3-5,8-11,22,24,29,31H,6-7,12-21,23,25-26H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t31-/m1/s1
InChIKeyJLHDRDINEIJNLS-WJOKGBTCSA-N
XLogP5.62
TPSA99.77 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.91
LogP ≤ 55.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide (CID 46224478) is 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is Cc1ccc2cc(C(=O)NC3(C(=O)N[C@H](Cc4ccccc4)C(=O)NCC4CCN(CC5(C)CCOCC5)CC4)CCCC3)sc2c1.
What is the InChIKey of 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
The InChIKey is JLHDRDINEIJNLS-WJOKGBTCSA-N. The full InChI is InChI=1S/C38H50N4O4S/c1-27-10-11-30-24-33(47-32(30)22-27)35(44)41-38(14-6-7-15-38)36(45)40-31(23-28-8-4-3-5-9-28)34(43)39-25-29-12-18-42(19-13-29)26-37(2)16-20-46-21-17-37/h3-5,8-11,22,24,29,31H,6-7,12-21,23,25-26H2,1-2H3,(H,39,43)(H,40,45)(H,41,44)/t31-/m1/s1.
What are the key properties of 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide?
6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide has a molecular weight of 658.91 g/mol, XLogP of 5.62, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-N-[1-[[(2R)-1-[[1-[(4-methyloxan-4-yl)methyl]piperidin-4-yl]methylamino]-1-oxo-3-phenylpropan-2-yl]carbamoyl]cyclopentyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 46224478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).