3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

C49H73N3O9 — CID 123448795

IUPAC3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCCC(C)C(CC(C)C(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)O)OC
InChIInChI=1S/C49H73N3O9/c1-13-30(6)38(41(59-11)26-42(53)52-24-18-23-40(52)46(60-12)33(9)48(56)57)25-31(7)32(8)45(54)43(28(2)3)50-47(55)44(29(4)5)51(10)49(58)61-27-39-36-21-16-14-19-34(36)35-20-15-17-22-37(35)39/h14-17,19-22,28-33,38-41,43-44,46H,13,18,23-27H2,1-12H3,(H,50,55)(H,56,57)
InChIKeyTURSZSJSLMUYTM-UHFFFAOYSA-N
MW848.13 g/mol
LogP8.06
Rot. Bonds22

About 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid

3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (PubChem CID 123448795) has the molecular formula C49H73N3O9 and a molecular weight of 848.13 g/mol. Its IUPAC name is 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
PubChem CID123448795
Molecular FormulaC49H73N3O9
Molecular Weight848.13 g/mol
Exact Mass847.53
IUPAC Name3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
SMILESCCC(C)C(CC(C)C(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)O)OC
InChIInChI=1S/C49H73N3O9/c1-13-30(6)38(41(59-11)26-42(53)52-24-18-23-40(52)46(60-12)33(9)48(56)57)25-31(7)32(8)45(54)43(28(2)3)50-47(55)44(29(4)5)51(10)49(58)61-27-39-36-21-16-14-19-34(36)35-20-15-17-22-37(35)39/h14-17,19-22,28-33,38-41,43-44,46H,13,18,23-27H2,1-12H3,(H,50,55)(H,56,57)
InChIKeyTURSZSJSLMUYTM-UHFFFAOYSA-N
XLogP8.06
TPSA151.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500848.13
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid with MolForge

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Related Compounds

N-[8-butan-2-yl-9-methoxy-11-[2-[1-methoxy-2-methyl-3-oxo-3-(2-phenylethylamino)propyl]pyrrolidin-1-yl]-2,5,6-trimethyl-4,11-dioxoundecan-3-yl]-3-methyl-2-(methylamino)but-3-enamide
CID 123582658
(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
2-[[(2R,3R)-3-methoxy-3-[(2S)-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-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 175818730
2-sulfanylpropyl N-[1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 170257553
9H-fluoren-9-ylmethyl (2S)-2-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylcarbamoyl]-3-methylbutanoate
CID 126586633
3-[(2S)-1-(9H-fluoren-9-ylmethoxycarbonyl)pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid
CID 71028235
9H-fluoren-9-ylmethyl N-[2-[[1-[2-[3-[(1-hydroxy-1-phenylpropan-2-yl)amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-2-oxoethyl]carbamate
CID 129093148
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 164586546
tert-butyl N-[(2S)-1-[[(2S)-1-[[(3R,4S,5S)-3-methoxy-1-[(2S)-2-[(1R,2R)-1-methoxy-2-methyl-3-oxo-3-[[(2S)-1-phenyl-3-phenylmethoxypropan-2-yl]amino]propyl]pyrrolidin-1-yl]-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 86678347
[(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
2-[[3-methoxy-3-[1-[3-methoxy-5-methyl-4-[methyl-[3-methyl-2-[[3-methyl-2-[methyl-[4-methyl-2-(methylamino)pentanoyl]amino]butanoyl]amino]butanoyl]amino]heptanoyl]pyrrolidin-2-yl]-2-methylpropanoyl]amino]-3-phenylpropanoic acid
CID 123463766
[4-[[(2S)-4-amino-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]propanoyl]amino]-4-oxobutanoyl]amino]phenyl]methyl N-[(2S)-1-[[(2S)-1-[[(4S,5S)-1-[(2S)-2-[(1R,2R)-3-[[(1S,2R)-1-hydroxy-1-phenylpropan-2-yl]amino]-1-methoxy-2-methyl-3-oxopropyl]pyrrolidin-1-yl]-3-methoxy-5-methyl-1-oxoheptan-4-yl]-methylamino]-3-methyl-1-oxobutan-2-yl]amino]-3-methyl-1-oxobutan-2-yl]-N-methylcarbamate
CID 172948286

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The IUPAC name of 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid (CID 123448795) is 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid.
What is the SMILES notation for 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The canonical SMILES for 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is CCC(C)C(CC(C)C(C)C(=O)C(NC(=O)C(C(C)C)N(C)C(=O)OCC1c2ccccc2-c2ccccc21)C(C)C)C(CC(=O)N1CCCC1C(OC)C(C)C(=O)O)OC.
What is the InChIKey of 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
The InChIKey is TURSZSJSLMUYTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H73N3O9/c1-13-30(6)38(41(59-11)26-42(53)52-24-18-23-40(52)46(60-12)33(9)48(56)57)25-31(7)32(8)45(54)43(28(2)3)50-47(55)44(29(4)5)51(10)49(58)61-27-39-36-21-16-14-19-34(36)35-20-15-17-22-37(35)39/h14-17,19-22,28-33,38-41,43-44,46H,13,18,23-27H2,1-12H3,(H,50,55)(H,56,57).
What are the key properties of 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid?
3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid has a molecular weight of 848.13 g/mol, XLogP of 8.06, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-butan-2-yl-9-[[2-[9H-fluoren-9-ylmethoxycarbonyl(methyl)amino]-3-methylbutanoyl]amino]-3-methoxy-6,7,10-trimethyl-8-oxoundecanoyl]pyrrolidin-2-yl]-3-methoxy-2-methylpropanoic acid is sourced from PubChem (CID 123448795), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).