prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate

C44H66N6O8 — CID 146637694

IUPACprop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC)C(C)OCc1ccccc1
InChIInChI=1S/C44H66N6O8/c1-12-23-57-38(51)27-48(9)44(56)39(32(7)58-28-34-21-17-14-18-22-34)47-41(53)36(25-30(4)5)50(11)43(55)35(24-29(2)3)46-40(52)37(26-33-19-15-13-16-20-33)49(10)42(54)31(6)45-8/h12-22,29-32,35-37,39,45H,1,23-28H2,2-11H3,(H,46,52)(H,47,53)/t31?,32?,35?,36?,37?,39-/m0/s1
InChIKeyUONWFOQHCKSCPT-MACFUDJMSA-N
MW807.05 g/mol
LogP3.35
Rot. Bonds24

About prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate

prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate (PubChem CID 146637694) has the molecular formula C44H66N6O8 and a molecular weight of 807.05 g/mol. Its IUPAC name is prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate.

Molecular Properties

Compound Nameprop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
PubChem CID146637694
Molecular FormulaC44H66N6O8
Molecular Weight807.05 g/mol
Exact Mass806.49
IUPAC Nameprop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
SMILESC=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC)C(C)OCc1ccccc1
InChIInChI=1S/C44H66N6O8/c1-12-23-57-38(51)27-48(9)44(56)39(32(7)58-28-34-21-17-14-18-22-34)47-41(53)36(25-30(4)5)50(11)43(55)35(24-29(2)3)46-40(52)37(26-33-19-15-13-16-20-33)49(10)42(54)31(6)45-8/h12-22,29-32,35-37,39,45H,1,23-28H2,2-11H3,(H,46,52)(H,47,53)/t31?,32?,35?,36?,37?,39-/m0/s1
InChIKeyUONWFOQHCKSCPT-MACFUDJMSA-N
XLogP3.35
TPSA166.69 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds24
Heavy Atoms58
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500807.05
LogP ≤ 53.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate 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

prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 175924384
prop-2-enyl 2-[methyl-[(2S,3R)-2-[[(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate
CID 162704000
(2S)-4-methyl-2-[methyl-[(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoic acid
CID 162703978
benzyl 2-[[2-[[2-[[2-[(2-isocyanato-3-phenylpropanoyl)-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 174625165
(2S)-4-methyl-2-[[(2S)-2-[methyl-[(2S)-2-[methyl(phenylmethoxycarbonyl)amino]propanoyl]amino]-3-phenylpropanoyl]amino]pentanoic acid
CID 175780795
(2S,3R)-2-(ethylamino)-3-hydroxybutanoic acid;N-ethyl-N-propan-2-ylpropan-2-amine;propane;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[[(2S)-2-(dimethylamino)-4-methylpentanoyl]amino]butanoyl]-methylamino]acetate;prop-2-enyl 2-[[(2S,3R)-3-butoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]-methylamino]acetate;propylbenzene
CID 163543180
methyl (2R)-2-[[(2S)-2-[[(2S,3S)-2-amino-3-methylpentanoyl]amino]-4-methylpentanoyl]-methylamino]-3-phenylpropanoate
CID 135034098
(2S)-N,4-dimethyl-2-(methylamino)-N-[(2S)-4-methyl-1-[[(2S)-3-methyl-1-[methyl-[(2S)-4-methyl-1-[methyl-[(2S)-4-methyl-1-oxo-1-(2-phenylethylamino)pentan-2-yl]amino]-1-oxopentan-2-yl]amino]-1-oxobutan-2-yl]amino]-1-oxopentan-2-yl]pentanamide
CID 122201562
methyl (2S)-2-[[(2R)-2-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 24778176
benzyl (2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[2-[[(2S)-2-[[(E,2S,3R,4R)-3-hydroxy-4-methyl-2-(methylamino)oct-6-enoyl]amino]butanoyl]-methylamino]acetyl]-methylamino]-4-methylpentanoyl]amino]-3-methylbutanoyl]-methylamino]-4-methylpentanoyl]amino]-3-phenylpropanoate
CID 10533882
benzyl (2R)-4-methyl-2-[[(2R)-2-(methylamino)propanoyl]amino]pentanoate
CID 59779081
benzyl (2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-phenylpropanoyl]amino]-3-phenylmethoxybutanoyl]amino]-4-methylpentanoate
CID 10699518

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The IUPAC name of prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate (CID 146637694) is prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate.
What is the SMILES notation for prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The canonical SMILES for prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate is C=CCOC(=O)CN(C)C(=O)[C@@H](NC(=O)C(CC(C)C)N(C)C(=O)C(CC(C)C)NC(=O)C(Cc1ccccc1)N(C)C(=O)C(C)NC)C(C)OCc1ccccc1.
What is the InChIKey of prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
The InChIKey is UONWFOQHCKSCPT-MACFUDJMSA-N. The full InChI is InChI=1S/C44H66N6O8/c1-12-23-57-38(51)27-48(9)44(56)39(32(7)58-28-34-21-17-14-18-22-34)47-41(53)36(25-30(4)5)50(11)43(55)35(24-29(2)3)46-40(52)37(26-33-19-15-13-16-20-33)49(10)42(54)31(6)45-8/h12-22,29-32,35-37,39,45H,1,23-28H2,2-11H3,(H,46,52)(H,47,53)/t31?,32?,35?,36?,37?,39-/m0/s1.
What are the key properties of prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate?
prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate has a molecular weight of 807.05 g/mol, XLogP of 3.35, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 2-[methyl-[(2S)-2-[[4-methyl-2-[methyl-[4-methyl-2-[[2-[methyl-[2-(methylamino)propanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]amino]pentanoyl]amino]-3-phenylmethoxybutanoyl]amino]acetate is sourced from PubChem (CID 146637694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).