tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate

C44H56N6O7 — CID 10190806

IUPACtert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate
SMILESCC(C)C(C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O)N(C(=O)OC(C)(C)C)C(=O)c1cc2cc(OCCN3CCNCC3)ccc2o1
InChIInChI=1S/C44H56N6O7/c1-30(2)40(41(52)47-36-13-9-20-49(29-37(36)51)21-16-31-10-8-11-32(26-31)35-12-6-7-17-46-35)50(43(54)57-44(3,4)5)42(53)39-28-33-27-34(14-15-38(33)56-39)55-25-24-48-22-18-45-19-23-48/h6-8,10-12,14-15,17,26-28,30,36,40,45H,9,13,16,18-25,29H2,1-5H3,(H,47,52)
InChIKeyMEDUFRVOIXFSON-UHFFFAOYSA-N
MW780.97 g/mol
LogP5.57
Rot. Bonds13

About tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate

tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate (PubChem CID 10190806) has the molecular formula C44H56N6O7 and a molecular weight of 780.97 g/mol. Its IUPAC name is tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate
PubChem CID10190806
Molecular FormulaC44H56N6O7
Molecular Weight780.97 g/mol
Exact Mass780.42
IUPAC Nametert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate
SMILESCC(C)C(C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O)N(C(=O)OC(C)(C)C)C(=O)c1cc2cc(OCCN3CCNCC3)ccc2o1
InChIInChI=1S/C44H56N6O7/c1-30(2)40(41(52)47-36-13-9-20-49(29-37(36)51)21-16-31-10-8-11-32(26-31)35-12-6-7-17-46-35)50(43(54)57-44(3,4)5)42(53)39-28-33-27-34(14-15-38(33)56-39)55-25-24-48-22-18-45-19-23-48/h6-8,10-12,14-15,17,26-28,30,36,40,45H,9,13,16,18-25,29H2,1-5H3,(H,47,52)
InChIKeyMEDUFRVOIXFSON-UHFFFAOYSA-N
XLogP5.57
TPSA146.55 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds13
Heavy Atoms57
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 55.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
CID 10122665
N-[(2S)-4-methyl-1-oxo-1-[[(4S)-3-oxo-1-[2-(3-pyridin-2-ylphenyl)acetyl]azepan-4-yl]amino]pentan-2-yl]-5-(2-morpholin-4-ylethoxy)-1-benzofuran-2-carboxamide
CID 5287549
N-[(2S)-4-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]pentan-2-yl]naphthalene-2-carboxamide
CID 10231812
N-[1-[[(4S)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-pyrrolidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 90894732
4-[2-[[2-[[(2S)-4-methyl-1-oxo-1-[(3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl)amino]pentan-2-yl]carbamoyl]-1-benzofuran-5-yl]oxy]ethyl]piperazine-1-carboxylic acid
CID 69329148
N-[(2R)-1-[[(4R)-1-(benzenesulfonyl)-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-(2-piperidin-1-ylethoxy)-1-benzofuran-2-carboxamide
CID 59045828
4-amino-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-3-ol
CID 141047343
N-[(2S)-4-methyl-2-[[5-[2-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]ethoxy]-1-benzofuran-2-carbonyl]amino]pentanoyl]-N-pyridin-2-ylsulfonylazepan-4-amine oxide
CID 87751602
[(3S)-5-[[3-hydroxy-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]-3-methyl-5-oxopentyl]carbamic acid
CID 69309720
5-fluoro-N-[(2R)-4-methyl-1-oxo-1-[[(4R)-3-oxo-1-pyridin-2-ylsulfonylazepan-4-yl]amino]pentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045775
N-[(2S)-1-[[(4S)-1-(3-chlorophenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-5-methoxy-1-benzofuran-2-carboxamide
CID 59045836
5-methoxy-N-[(2S)-1-[[(4S)-1-(3-methoxyphenyl)sulfonyl-3-oxoazepan-4-yl]amino]-4-methyl-1-oxopentan-2-yl]-1-benzofuran-2-carboxamide
CID 59045863

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate?
The IUPAC name of tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate (CID 10190806) is tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate?
The canonical SMILES for tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate is CC(C)C(C(=O)NC1CCCN(CCc2cccc(-c3ccccn3)c2)CC1=O)N(C(=O)OC(C)(C)C)C(=O)c1cc2cc(OCCN3CCNCC3)ccc2o1.
What is the InChIKey of tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate?
The InChIKey is MEDUFRVOIXFSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H56N6O7/c1-30(2)40(41(52)47-36-13-9-20-49(29-37(36)51)21-16-31-10-8-11-32(26-31)35-12-6-7-17-46-35)50(43(54)57-44(3,4)5)42(53)39-28-33-27-34(14-15-38(33)56-39)55-25-24-48-22-18-45-19-23-48/h6-8,10-12,14-15,17,26-28,30,36,40,45H,9,13,16,18-25,29H2,1-5H3,(H,47,52).
What are the key properties of tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate?
tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate has a molecular weight of 780.97 g/mol, XLogP of 5.57, 13 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-methyl-1-oxo-1-[[3-oxo-1-[2-(3-pyridin-2-ylphenyl)ethyl]azepan-4-yl]amino]butan-2-yl]-N-[5-(2-piperazin-1-ylethoxy)-1-benzofuran-2-carbonyl]carbamate is sourced from PubChem (CID 10190806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).