tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

C36H65N5O8 — CID 123636995

IUPACtert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C1(C)CCCN1)C(C)C
InChIInChI=1S/C36H65N5O8/c1-13-23(4)30(40(10)33(45)29(22(2)3)39-34(46)36(9)17-15-18-38-36)26(47-11)20-27(42)41-19-14-16-25(41)31(48-12)24(5)32(44)37-21-28(43)49-35(6,7)8/h22-26,29-31,38H,13-21H2,1-12H3,(H,37,44)(H,39,46)
InChIKeyCAXAKTWZWBRKRA-UHFFFAOYSA-N
MW695.94 g/mol
LogP2.65
Rot. Bonds17

About tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate

tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (PubChem CID 123636995) has the molecular formula C36H65N5O8 and a molecular weight of 695.94 g/mol. Its IUPAC name is tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
PubChem CID123636995
Molecular FormulaC36H65N5O8
Molecular Weight695.94 g/mol
Exact Mass695.48
IUPAC Nametert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate
SMILESCCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C1(C)CCCN1)C(C)C
InChIInChI=1S/C36H65N5O8/c1-13-23(4)30(40(10)33(45)29(22(2)3)39-34(46)36(9)17-15-18-38-36)26(47-11)20-27(42)41-19-14-16-25(41)31(48-12)24(5)32(44)37-21-28(43)49-35(6,7)8/h22-26,29-31,38H,13-21H2,1-12H3,(H,37,44)(H,39,46)
InChIKeyCAXAKTWZWBRKRA-UHFFFAOYSA-N
XLogP2.65
TPSA155.61 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds17
Heavy Atoms49
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500695.94
LogP ≤ 52.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate with MolForge

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Related Compounds

methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpyrrolidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71571313
(2S)-N-[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-(2-cyclohepta-2,4,6-trien-1-ylethylamino)-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-N-methyl-4-[(2S)-2-methylpyrrolidin-2-yl]-4-oxo-2-propan-2-ylbutanamide
CID 161317885
methyl (2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoate
CID 71569820
(2S)-2-[[(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-2-methylpiperidine-2-carbonyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid;2,2,2-trifluoroacetic acid
CID 175953755
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 146256394
3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 78011248
(2R,3R)-3-methoxy-3-[(2S)-1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2R)-3-methyl-2-[(2-methylpropan-2-yl)oxycarbonylamino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 170255418
(2R,3R)-3-methoxy-3-[1-[(3R,4S,5S)-3-methoxy-5-methyl-4-[methyl-[(2S)-3-methyl-2-[[(2S)-3-methyl-2-[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoic acid
CID 138691732
(2S)-N-[(2S)-1-[[(3R,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(1S)-2-phenyl-1-(1,3-thiazol-2-yl)ethyl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpiperidine-2-carboxamide
CID 118480223
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 (2R,3R)-3-[1-[(3R,4S,5S)-4-[[2-[[2-(dimethylamino)-2-methylpropanoyl]amino]-3-methylbutanoyl]-methylamino]-3-methoxy-5-methylheptanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoate
CID 135352895
(2S)-N-[(2S)-1-[[(3S,4S,5R)-5-methoxy-3-methyl-7-sulfanylideneoctan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylpyrrolidine-2-carboxamide
CID 144783040

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The IUPAC name of tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate (CID 123636995) is tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The canonical SMILES for tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is CCC(C)C(C(CC(=O)N1CCCC1C(OC)C(C)C(=O)NCC(=O)OC(C)(C)C)OC)N(C)C(=O)C(NC(=O)C1(C)CCCN1)C(C)C.
What is the InChIKey of tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
The InChIKey is CAXAKTWZWBRKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H65N5O8/c1-13-23(4)30(40(10)33(45)29(22(2)3)39-34(46)36(9)17-15-18-38-36)26(47-11)20-27(42)41-19-14-16-25(41)31(48-12)24(5)32(44)37-21-28(43)49-35(6,7)8/h22-26,29-31,38H,13-21H2,1-12H3,(H,37,44)(H,39,46).
What are the key properties of tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate?
tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate has a molecular weight of 695.94 g/mol, XLogP of 2.65, 17 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[(2-methylpyrrolidine-2-carbonyl)amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]acetate is sourced from PubChem (CID 123636995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).