methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

C40H59ClF3N5O7 — CID 144975175

IUPACmethyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C37H51ClF3N5O7.C3H8/c1-8-22(2)32(45(4)31(48)21-43-34-26(38)18-25(20-42-34)37(39,40)41)29(51-5)19-30(47)46-16-12-15-28(46)33(52-6)23(3)35(49)44-27(36(50)53-7)17-24-13-10-9-11-14-24;1-3-2/h9-11,13-14,18,20,22-23,27-29,32-33H,8,12,15-17,19,21H2,1-7H3,(H,42,43)(H,44,49);3H2,1-2H3/t22?,23?,27-,28?,29?,32?,33?;/m0./s1
InChIKeyAWVBQOUNPSYJPV-ATWRLYHWSA-N
MW814.39 g/mol
LogP6.40
Rot. Bonds18

About methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane

methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (PubChem CID 144975175) has the molecular formula C40H59ClF3N5O7 and a molecular weight of 814.39 g/mol. Its IUPAC name is methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.

Molecular Properties

Compound Namemethyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
PubChem CID144975175
Molecular FormulaC40H59ClF3N5O7
Molecular Weight814.39 g/mol
Exact Mass813.41
IUPAC Namemethyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane
SMILESCCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNc1ncc(C(F)(F)F)cc1Cl
InChIInChI=1S/C37H51ClF3N5O7.C3H8/c1-8-22(2)32(45(4)31(48)21-43-34-26(38)18-25(20-42-34)37(39,40)41)29(51-5)19-30(47)46-16-12-15-28(46)33(52-6)23(3)35(49)44-27(36(50)53-7)17-24-13-10-9-11-14-24;1-3-2/h9-11,13-14,18,20,22-23,27-29,32-33H,8,12,15-17,19,21H2,1-7H3,(H,42,43)(H,44,49);3H2,1-2H3/t22?,23?,27-,28?,29?,32?,33?;/m0./s1
InChIKeyAWVBQOUNPSYJPV-ATWRLYHWSA-N
XLogP6.40
TPSA139.40 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500814.39
LogP ≤ 56.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane 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

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
methyl 2-[[3-[(2S)-1-[4-[(2-aminoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 130462393
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
methyl 2-[[3-[1-[4-[[5-(dimethylamino)-5-methyl-4-oxo-2-propan-2-ylhexanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 158859175
methyl 2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(3-amino-2,2-dimethylpropanoyl)amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 118468786
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[methyl-[(2S)-3-methyl-2-[methyl(propan-2-yl)amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 59818973
2-[[3-[1-[4-[(2-formamidoacetyl)-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 129041449
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[3-(dimethylamino)-2,2-dimethylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 155471275
methyl (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[(2-amino-2-methylbut-3-enoyl)amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134421774
methyl (2S)-2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[(3R)-3-fluoropyrrolidine-3-carbonyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 134548774
methyl 2-[[(2R,3R)-3-[1-[(3R,4S,5S)-4-[[3-amino-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]propanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122531633
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[3-methyl-2-(methylamino)butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 166697471

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?
The IUPAC name of methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane (CID 144975175) is methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane.
What is the SMILES notation for methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?
The canonical SMILES for methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is CCC.CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)N[C@@H](Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)CNc1ncc(C(F)(F)F)cc1Cl.
What is the InChIKey of methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?
The InChIKey is AWVBQOUNPSYJPV-ATWRLYHWSA-N. The full InChI is InChI=1S/C37H51ClF3N5O7.C3H8/c1-8-22(2)32(45(4)31(48)21-43-34-26(38)18-25(20-42-34)37(39,40)41)29(51-5)19-30(47)46-16-12-15-28(46)33(52-6)23(3)35(49)44-27(36(50)53-7)17-24-13-10-9-11-14-24;1-3-2/h9-11,13-14,18,20,22-23,27-29,32-33H,8,12,15-17,19,21H2,1-7H3,(H,42,43)(H,44,49);3H2,1-2H3/t22?,23?,27-,28?,29?,32?,33?;/m0./s1.
What are the key properties of methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane?
methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane has a molecular weight of 814.39 g/mol, XLogP of 6.40, 18 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[[3-[1-[4-[[2-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]acetyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate;propane is sourced from PubChem (CID 144975175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).