N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

C40H49N5O7 — CID 10604848

IUPACN-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1O
InChIInChI=1S/C40H49N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-35,46H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33?,34-,35?/m0/s1
InChIKeyUTXSAVVFJSXRHC-VEXWSWROSA-N
MW711.86 g/mol
LogP4.06
Rot. Bonds13

About N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide

N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (PubChem CID 10604848) has the molecular formula C40H49N5O7 and a molecular weight of 711.86 g/mol. Its IUPAC name is N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.

Molecular Properties

Compound NameN-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
PubChem CID10604848
Molecular FormulaC40H49N5O7
Molecular Weight711.86 g/mol
Exact Mass711.36
IUPAC NameN-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
SMILESCC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1O
InChIInChI=1S/C40H49N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-35,46H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33?,34-,35?/m0/s1
InChIKeyUTXSAVVFJSXRHC-VEXWSWROSA-N
XLogP4.06
TPSA146.47 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500711.86
LogP ≤ 54.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The IUPAC name of N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide (CID 10604848) is N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide.
What is the SMILES notation for N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The canonical SMILES for N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is CC(C)C[C@H](NC(=O)c1cc2cc(OCCN3CCOCC3)ccc2o1)C(=O)NC1CCCN(C(=O)Cc2cccc(-c3ccccn3)c2)CC1O.
What is the InChIKey of N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
The InChIKey is UTXSAVVFJSXRHC-VEXWSWROSA-N. The full InChI is InChI=1S/C40H49N5O7/c1-27(2)21-34(43-40(49)37-25-30-24-31(11-12-36(30)52-37)51-20-17-44-15-18-50-19-16-44)39(48)42-33-10-6-14-45(26-35(33)46)38(47)23-28-7-5-8-29(22-28)32-9-3-4-13-41-32/h3-5,7-9,11-13,22,24-25,27,33-35,46H,6,10,14-21,23,26H2,1-2H3,(H,42,48)(H,43,49)/t33?,34-,35?/m0/s1.
What are the key properties of N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide?
N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide has a molecular weight of 711.86 g/mol, XLogP of 4.06, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-1-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide is sourced from PubChem (CID 10604848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).