N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide

C22H23N3O4 — CID 177038789

IUPACN-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(C3CC3c3ccncc3)cc2c1C(=O)N[C@@](C)(CO)C(N)=O
InChIInChI=1S/C22H23N3O4/c1-12-19(20(27)25-22(2,11-26)21(23)28)17-9-14(3-4-18(17)29-12)16-10-15(16)13-5-7-24-8-6-13/h3-9,15-16,26H,10-11H2,1-2H3,(H2,23,28)(H,25,27)/t15?,16?,22-/m0/s1
InChIKeyWMXBTJWGOMTEIB-LGHDPPOTSA-N
MW393.44 g/mol
LogP2.37
Rot. Bonds6

About N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide

N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide (PubChem CID 177038789) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide
PubChem CID177038789
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC NameN-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide
SMILESCc1oc2ccc(C3CC3c3ccncc3)cc2c1C(=O)N[C@@](C)(CO)C(N)=O
InChIInChI=1S/C22H23N3O4/c1-12-19(20(27)25-22(2,11-26)21(23)28)17-9-14(3-4-18(17)29-12)16-10-15(16)13-5-7-24-8-6-13/h3-9,15-16,26H,10-11H2,1-2H3,(H2,23,28)(H,25,27)/t15?,16?,22-/m0/s1
InChIKeyWMXBTJWGOMTEIB-LGHDPPOTSA-N
XLogP2.37
TPSA118.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide?
The IUPAC name of N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide (CID 177038789) is N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide.
What is the SMILES notation for N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide?
The canonical SMILES for N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide is Cc1oc2ccc(C3CC3c3ccncc3)cc2c1C(=O)N[C@@](C)(CO)C(N)=O.
What is the InChIKey of N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide?
The InChIKey is WMXBTJWGOMTEIB-LGHDPPOTSA-N. The full InChI is InChI=1S/C22H23N3O4/c1-12-19(20(27)25-22(2,11-26)21(23)28)17-9-14(3-4-18(17)29-12)16-10-15(16)13-5-7-24-8-6-13/h3-9,15-16,26H,10-11H2,1-2H3,(H2,23,28)(H,25,27)/t15?,16?,22-/m0/s1.
What are the key properties of N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide?
N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide has a molecular weight of 393.44 g/mol, XLogP of 2.37, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-amino-3-hydroxy-2-methyl-1-oxopropan-2-yl]-2-methyl-5-(2-pyridin-4-ylcyclopropyl)-1-benzofuran-3-carboxamide is sourced from PubChem (CID 177038789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).