(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

C31H35N3O3S — CID 58276860

IUPAC(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@@H](Cc1ccc2occc2c1)NCc1ccc2occc2c1
InChIInChI=1S/C31H35N3O3S/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29/h5-14,19-21,27,32H,15-18H2,1-4H3/t27-/m1/s1
InChIKeyVODZHXLMBYDUDH-HHHXNRCGSA-N
MW529.71 g/mol
LogP7.14
Rot. Bonds11

About (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide

(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (PubChem CID 58276860) has the molecular formula C31H35N3O3S and a molecular weight of 529.71 g/mol. Its IUPAC name is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.

Molecular Properties

Compound Name(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
PubChem CID58276860
Molecular FormulaC31H35N3O3S
Molecular Weight529.71 g/mol
Exact Mass529.24
IUPAC Name(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide
SMILESCC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@@H](Cc1ccc2occc2c1)NCc1ccc2occc2c1
InChIInChI=1S/C31H35N3O3S/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29/h5-14,19-21,27,32H,15-18H2,1-4H3/t27-/m1/s1
InChIKeyVODZHXLMBYDUDH-HHHXNRCGSA-N
XLogP7.14
TPSA71.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.71
LogP ≤ 57.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The IUPAC name of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide (CID 58276860) is (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide.
What is the SMILES notation for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The canonical SMILES for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is CC(C)CN(Cc1csc(C(C)C)n1)C(=O)[C@@H](Cc1ccc2occc2c1)NCc1ccc2occc2c1.
What is the InChIKey of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
The InChIKey is VODZHXLMBYDUDH-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H35N3O3S/c1-20(2)17-34(18-26-19-38-30(33-26)21(3)4)31(35)27(15-22-5-7-28-24(13-22)9-11-36-28)32-16-23-6-8-29-25(14-23)10-12-37-29/h5-14,19-21,27,32H,15-18H2,1-4H3/t27-/m1/s1.
What are the key properties of (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide?
(2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide has a molecular weight of 529.71 g/mol, XLogP of 7.14, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-3-(1-benzofuran-5-yl)-2-(1-benzofuran-5-ylmethylamino)-N-(2-methylpropyl)-N-[(2-propan-2-yl-1,3-thiazol-4-yl)methyl]propanamide is sourced from PubChem (CID 58276860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).