3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

C40H43N5O5 — CID 22854442

IUPAC3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NCc1cc2ccccc2o1
InChIInChI=1S/C40H43N5O5/c1-40(2,42-25-31-23-30-10-4-8-14-36(30)50-31)24-37(47)43-34-20-19-29-9-3-7-13-35(29)45(38(34)48)26-27-15-17-28(18-16-27)32-11-5-6-12-33(32)44-39(49)41-21-22-46/h3-18,23,34,42,46H,19-22,24-26H2,1-2H3,(H,43,47)(H2,41,44,49)/t34-/m1/s1
InChIKeyVTAJUNDYMPXGCB-UUWRZZSWSA-N
MW673.81 g/mol
LogP6.14
Rot. Bonds12

About 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide

3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (PubChem CID 22854442) has the molecular formula C40H43N5O5 and a molecular weight of 673.81 g/mol. Its IUPAC name is 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.

Molecular Properties

Compound Name3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
PubChem CID22854442
Molecular FormulaC40H43N5O5
Molecular Weight673.81 g/mol
Exact Mass673.33
IUPAC Name3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
SMILESCC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NCc1cc2ccccc2o1
InChIInChI=1S/C40H43N5O5/c1-40(2,42-25-31-23-30-10-4-8-14-36(30)50-31)24-37(47)43-34-20-19-29-9-3-7-13-35(29)45(38(34)48)26-27-15-17-28(18-16-27)32-11-5-6-12-33(32)44-39(49)41-21-22-46/h3-18,23,34,42,46H,19-22,24-26H2,1-2H3,(H,43,47)(H2,41,44,49)/t34-/m1/s1
InChIKeyVTAJUNDYMPXGCB-UUWRZZSWSA-N
XLogP6.14
TPSA135.94 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500673.81
LogP ≤ 56.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Analyze 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide with MolForge

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Related Compounds

tert-butyl N-[4-[[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22877466
3-methyl-N-[(3R)-1-[[4-[2-(methylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-(1,3-oxazol-5-ylmethylamino)butanamide
CID 22854450
N-[(3R)-1-[[4-[2-(carbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22850171
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854394
3-(furan-2-ylmethylamino)-N-[(3R)-1-[[4-[2-[(2-hydroxyethylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-7-(trifluoromethyl)-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide
CID 22854396
(5S)-2-amino-5,6-dihydroxy-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3,3-dimethylhexanamide
CID 70191727
tert-butyl N-[4-[[(3R)-1-[[4-[2-(methoxycarbonylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-2-methyl-4-oxobutan-2-yl]carbamate
CID 22850224
methyl N-[[2-[4-[[(3R)-3-[[3-[[(2S)-2,3-dihydroxypropyl]amino]-3-methylbutanoyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]methyl]phenyl]phenyl]methyl]carbamate
CID 22877303
tert-butyl N-[2-methyl-4-[[(3R)-1-[[4-[2-(methylcarbamothioylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]amino]-4-oxobutan-2-yl]carbamate
CID 22850229
N-[(3R)-1-[[4-[2-[(cyclopropylcarbamoylamino)methyl]phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]propanamide
CID 70189362
N-[(3R)-1-[[4-[2-(4,5-dihydro-1,3-oxazol-2-ylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-[[(2R)-2-hydroxypropyl]amino]-3-methylbutanamide
CID 22867881
3-(furan-2-ylmethylamino)-3-methyl-N-[(3R)-1-[[4-[2-[(methylcarbamoylamino)methyl]phenyl]phenyl]methyl]-7-methylsulfanyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]butanamide
CID 22854400

Frequently Asked Questions

What is the IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The IUPAC name of 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide (CID 22854442) is 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide.
What is the SMILES notation for 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The canonical SMILES for 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is CC(C)(CC(=O)N[C@@H]1CCc2ccccc2N(Cc2ccc(-c3ccccc3NC(=O)NCCO)cc2)C1=O)NCc1cc2ccccc2o1.
What is the InChIKey of 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
The InChIKey is VTAJUNDYMPXGCB-UUWRZZSWSA-N. The full InChI is InChI=1S/C40H43N5O5/c1-40(2,42-25-31-23-30-10-4-8-14-36(30)50-31)24-37(47)43-34-20-19-29-9-3-7-13-35(29)45(38(34)48)26-27-15-17-28(18-16-27)32-11-5-6-12-33(32)44-39(49)41-21-22-46/h3-18,23,34,42,46H,19-22,24-26H2,1-2H3,(H,43,47)(H2,41,44,49)/t34-/m1/s1.
What are the key properties of 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide?
3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide has a molecular weight of 673.81 g/mol, XLogP of 6.14, 12 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-benzofuran-2-ylmethylamino)-N-[(3R)-1-[[4-[2-(2-hydroxyethylcarbamoylamino)phenyl]phenyl]methyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-3-methylbutanamide is sourced from PubChem (CID 22854442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).