(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide

C41H55N3O7 — CID 160530939

IUPAC(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)CC(Cc1ccccc1)C(=O)N[C@H]1CC(C)[C@H]2O[C@@]2(C)C1=O
InChIInChI=1S/C41H55N3O7/c1-27(2)21-34(42-39(48)31(16-15-29-11-7-5-8-12-29)24-33(45)26-44-17-19-50-20-18-44)36(46)25-32(23-30-13-9-6-10-14-30)40(49)43-35-22-28(3)38-41(4,51-38)37(35)47/h5-14,27-28,31-32,34-35,38H,15-26H2,1-4H3,(H,42,48)(H,43,49)/t28?,31-,32?,34+,35+,38-,41+/m1/s1
InChIKeyQVNGBIIBUMCJHZ-DZWUCNSDSA-N
MW701.90 g/mol
LogP4.13
Rot. Bonds18

About (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide

(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (PubChem CID 160530939) has the molecular formula C41H55N3O7 and a molecular weight of 701.90 g/mol. Its IUPAC name is (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.

Molecular Properties

Compound Name(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
PubChem CID160530939
Molecular FormulaC41H55N3O7
Molecular Weight701.90 g/mol
Exact Mass701.40
IUPAC Name(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
SMILESCC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)CC(Cc1ccccc1)C(=O)N[C@H]1CC(C)[C@H]2O[C@@]2(C)C1=O
InChIInChI=1S/C41H55N3O7/c1-27(2)21-34(42-39(48)31(16-15-29-11-7-5-8-12-29)24-33(45)26-44-17-19-50-20-18-44)36(46)25-32(23-30-13-9-6-10-14-30)40(49)43-35-22-28(3)38-41(4,51-38)37(35)47/h5-14,27-28,31-32,34-35,38H,15-26H2,1-4H3,(H,42,48)(H,43,49)/t28?,31-,32?,34+,35+,38-,41+/m1/s1
InChIKeyQVNGBIIBUMCJHZ-DZWUCNSDSA-N
XLogP4.13
TPSA134.41 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds18
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500701.90
LogP ≤ 54.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide 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

(2R,5S)-2-benzyl-7-methyl-5-[[(2S)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoic acid
CID 159333568
benzyl (2S,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 158055447
ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614584
(2S)-4-methyl-2-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]pentanoic acid;yttrium
CID 158647715
(5S)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-8-morpholin-4-yl-4-oxo-2-(2-phenylethyl)octanoyl]amino]-4-oxooctanamide
CID 158683204
benzyl (2R,5S)-5-[[(2S)-2-amino-4-phenylbutanoyl]amino]-2-benzyl-7-methyl-4-oxooctanoate;ethyl (2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoate
CID 167614583
(2R)-2-benzyl-7-methyl-N-[4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-7-morpholin-4-yl-4-oxo-2-(2-phenylethyl)heptanoyl]amino]-4-oxooctanamide
CID 158533901
N-[(4S,7R)-7-benzyl-2-methyl-8-[[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]amino]-5,8-dioxooctan-4-yl]-9-morpholin-4-yl-4-oxo-2-(2-phenylethyl)nonanamide
CID 158353688
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-(2-morpholin-4-ylethoxy)-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide
CID 157212185
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-6-(4-methylpiperazin-1-yl)-4-oxo-2-(2-phenylethyl)hexanoyl]amino]-4-oxooctanamide;(2R,5S)-7-methyl-N-[(2S)-4-methyl-1-(1-methylcyclopropyl)-1-oxopentan-2-yl]-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxo-2-[[4-(trifluoromethyl)phenyl]methyl]octanamide
CID 159144973
(2R,5S)-2-benzyl-7-methyl-N-[(2S)-4-methyl-1-[(2R)-2-methyloxiran-2-yl]-1-oxopentan-2-yl]-5-[(2-morpholin-4-ylacetyl)amino]-4-oxooctanamide
CID 148824348
[(2R,4S)-4-[[(2R,5S)-2-benzyl-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanoyl]amino]-2-hydroxy-2,6-dimethyl-3-oxoheptyl] 2,6-dichlorobenzoate
CID 147711881

Frequently Asked Questions

What is the IUPAC name of (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?
The IUPAC name of (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide (CID 160530939) is (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide.
What is the SMILES notation for (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?
The canonical SMILES for (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is CC(C)C[C@H](NC(=O)[C@H](CCc1ccccc1)CC(=O)CN1CCOCC1)C(=O)CC(Cc1ccccc1)C(=O)N[C@H]1CC(C)[C@H]2O[C@@]2(C)C1=O.
What is the InChIKey of (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?
The InChIKey is QVNGBIIBUMCJHZ-DZWUCNSDSA-N. The full InChI is InChI=1S/C41H55N3O7/c1-27(2)21-34(42-39(48)31(16-15-29-11-7-5-8-12-29)24-33(45)26-44-17-19-50-20-18-44)36(46)25-32(23-30-13-9-6-10-14-30)40(49)43-35-22-28(3)38-41(4,51-38)37(35)47/h5-14,27-28,31-32,34-35,38H,15-26H2,1-4H3,(H,42,48)(H,43,49)/t28?,31-,32?,34+,35+,38-,41+/m1/s1.
What are the key properties of (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide?
(2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide has a molecular weight of 701.90 g/mol, XLogP of 4.13, 18 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,5S)-2-benzyl-N-[(1R,3S,6R)-1,5-dimethyl-2-oxo-7-oxabicyclo[4.1.0]heptan-3-yl]-7-methyl-5-[[(2R)-5-morpholin-4-yl-4-oxo-2-(2-phenylethyl)pentanoyl]amino]-4-oxooctanamide is sourced from PubChem (CID 160530939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).