2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

C36H51N5O8 — CID 144940756

IUPAC2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(c1ccccc1)N(C)C(=O)CNC(=O)C(C)(C)N
InChIInChI=1S/C36H51N5O8/c1-23(33(44)39-26(34(45)46)20-24-14-9-7-10-15-24)32(49-6)27-18-13-19-41(27)29(42)21-28(48-5)31(25-16-11-8-12-17-25)40(4)30(43)22-38-35(47)36(2,3)37/h7-12,14-17,23,26-28,31-32H,13,18-22,37H2,1-6H3,(H,38,47)(H,39,44)(H,45,46)
InChIKeyWZRGBVVFWBOVGN-UHFFFAOYSA-N
MW681.83 g/mol
LogP1.90
Rot. Bonds17

About 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid

2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (PubChem CID 144940756) has the molecular formula C36H51N5O8 and a molecular weight of 681.83 g/mol. Its IUPAC name is 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
PubChem CID144940756
Molecular FormulaC36H51N5O8
Molecular Weight681.83 g/mol
Exact Mass681.37
IUPAC Name2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
SMILESCOC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(c1ccccc1)N(C)C(=O)CNC(=O)C(C)(C)N
InChIInChI=1S/C36H51N5O8/c1-23(33(44)39-26(34(45)46)20-24-14-9-7-10-15-24)32(49-6)27-18-13-19-41(27)29(42)21-28(48-5)31(25-16-11-8-12-17-25)40(4)30(43)22-38-35(47)36(2,3)37/h7-12,14-17,23,26-28,31-32H,13,18-22,37H2,1-6H3,(H,38,47)(H,39,44)(H,45,46)
InChIKeyWZRGBVVFWBOVGN-UHFFFAOYSA-N
XLogP1.90
TPSA180.60 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500681.83
LogP ≤ 51.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid 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

2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144940755
tert-butyl 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
CID 144940774
2-[[3-[1-[4-[[2-[[2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propane
CID 144647231
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-4-cyclobutyl-3-methoxybutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 118425613
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[2-[[(2S)-2-(dimethylamino)-3-methylbutanoyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 90231833
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-amino-2-methylpropanoyl)amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134548767
3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-4-cyclohexyl-3-methoxybutanoyl]pyrrolidin-2-yl]-N-(1-hydroxy-1-phenylpropan-2-yl)-3-methoxy-2-methylpropanamide;propane
CID 144940666
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-[[3-methyl-2-(methylamino)butanoyl]amino]acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;propan-1-ol
CID 145284962
2-[[(2R,3R)-3-[(2S)-1-[(3R,4S)-4-[[(2S)-2-amino-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 174245038
(2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 160522949
methyl 2-[[(3R)-3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[2-(methylamino)acetyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 146360193

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The IUPAC name of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid (CID 144940756) is 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The canonical SMILES for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is COC(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)O)C(c1ccccc1)N(C)C(=O)CNC(=O)C(C)(C)N.
What is the InChIKey of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
The InChIKey is WZRGBVVFWBOVGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H51N5O8/c1-23(33(44)39-26(34(45)46)20-24-14-9-7-10-15-24)32(49-6)27-18-13-19-41(27)29(42)21-28(48-5)31(25-16-11-8-12-17-25)40(4)30(43)22-38-35(47)36(2,3)37/h7-12,14-17,23,26-28,31-32H,13,18-22,37H2,1-6H3,(H,38,47)(H,39,44)(H,45,46).
What are the key properties of 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid?
2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid has a molecular weight of 681.83 g/mol, XLogP of 1.90, 17 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[1-[4-[[2-[(2-amino-2-methylpropanoyl)amino]acetyl]-methylamino]-3-methoxy-4-phenylbutanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid is sourced from PubChem (CID 144940756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).