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

C41H68N4O8 — CID 158859175

IUPACmethyl 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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C41H68N4O8/c1-14-27(4)36(44(10)39(49)30(26(2)3)24-34(46)41(6,7)43(8)9)33(51-11)25-35(47)45-22-18-21-32(45)37(52-12)28(5)38(48)42-31(40(50)53-13)23-29-19-16-15-17-20-29/h15-17,19-20,26-28,30-33,36-37H,14,18,21-25H2,1-13H3,(H,42,48)
InChIKeyBWIBXKXQMIUVLK-UHFFFAOYSA-N
MW745.02 g/mol
LogP4.38
Rot. Bonds21

About 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

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 (PubChem CID 158859175) has the molecular formula C41H68N4O8 and a molecular weight of 745.02 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID158859175
Molecular FormulaC41H68N4O8
Molecular Weight745.02 g/mol
Exact Mass744.50
IUPAC Namemethyl 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
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N(C)C)C(C)C
InChIInChI=1S/C41H68N4O8/c1-14-27(4)36(44(10)39(49)30(26(2)3)24-34(46)41(6,7)43(8)9)33(51-11)25-35(47)45-22-18-21-32(45)37(52-12)28(5)38(48)42-31(40(50)53-13)23-29-19-16-15-17-20-29/h15-17,19-20,26-28,30-33,36-37H,14,18,21-25H2,1-13H3,(H,42,48)
InChIKeyBWIBXKXQMIUVLK-UHFFFAOYSA-N
XLogP4.38
TPSA134.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500745.02
LogP ≤ 54.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 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 with MolForge

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Related Compounds

(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-[[(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-[(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-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
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 (2S)-2-[[(2R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-(2-iodopropan-2-yloxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 122626163
[(2R)-1-[[(2R)-1-[[(3S,4R)-3-methoxy-1-[(2R)-2-[(1S,2S)-1-methoxy-3-[(1-methoxy-1-oxo-3-phenylpropan-2-yl)amino]-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-methylcarbamic acid
CID 137403525
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,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
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-4-[(2R)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 161137352
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 (2S)-2-[[(2R,3R)-3-[(2S)-1-[(3R,4S,5S)-4-[[(2S)-2-[[(2S)-2-[[(2S)-2,3-dimethylbutanoyl]-methylamino]-3-methylbutanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 68553041

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NC(Cc1ccccc1)C(=O)OC)OC)N(C)C(=O)C(CC(=O)C(C)(C)N(C)C)C(C)C.
What is the InChIKey of 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?
The InChIKey is BWIBXKXQMIUVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H68N4O8/c1-14-27(4)36(44(10)39(49)30(26(2)3)24-34(46)41(6,7)43(8)9)33(51-11)25-35(47)45-22-18-21-32(45)37(52-12)28(5)38(48)42-31(40(50)53-13)23-29-19-16-15-17-20-29/h15-17,19-20,26-28,30-33,36-37H,14,18,21-25H2,1-13H3,(H,42,48).
What are the key properties of 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?
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 has a molecular weight of 745.02 g/mol, XLogP of 4.38, 21 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158859175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).