[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate

C65H83N5O10Si — CID 11170719

IUPAC[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate
SMILESC=CCOC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)COC(=O)c1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)C=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12
InChIInChI=1S/C65H83N5O10Si/c1-16-35-77-61(74)44(7)66-58(71)54(37-42(5)39-78-62(75)45-27-19-18-20-28-45)69(13)60(73)56(57(80-81(14,15)64(8,9)10)51-38-70(65(11,12)17-2)53-34-26-25-33-50(51)53)67-59(72)55(43(6)36-41(3)4)68-63(76)79-40-52-48-31-23-21-29-46(48)47-30-22-24-32-49(47)52/h16-34,36,38,42-44,52,54-57H,1-2,35,37,39-40H2,3-15H3,(H,66,71)(H,67,72)(H,68,76)/t42-,43-,44+,54+,55+,56+,57-/m1/s1
InChIKeyKAUDJGPLAKFWSX-RSJDBBJDSA-N
MW1122.49 g/mol
LogP11.56
Rot. Bonds25

About [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate

[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate (PubChem CID 11170719) has the molecular formula C65H83N5O10Si and a molecular weight of 1122.49 g/mol. Its IUPAC name is [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate.

Molecular Properties

Compound Name[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate
PubChem CID11170719
Molecular FormulaC65H83N5O10Si
Molecular Weight1122.49 g/mol
Exact Mass1121.59
IUPAC Name[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate
SMILESC=CCOC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)COC(=O)c1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)C=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12
InChIInChI=1S/C65H83N5O10Si/c1-16-35-77-61(74)44(7)66-58(71)54(37-42(5)39-78-62(75)45-27-19-18-20-28-45)69(13)60(73)56(57(80-81(14,15)64(8,9)10)51-38-70(65(11,12)17-2)53-34-26-25-33-50(51)53)67-59(72)55(43(6)36-41(3)4)68-63(76)79-40-52-48-31-23-21-29-46(48)47-30-22-24-32-49(47)52/h16-34,36,38,42-44,52,54-57H,1-2,35,37,39-40H2,3-15H3,(H,66,71)(H,67,72)(H,68,76)/t42-,43-,44+,54+,55+,56+,57-/m1/s1
InChIKeyKAUDJGPLAKFWSX-RSJDBBJDSA-N
XLogP11.56
TPSA183.60 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds25
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001122.49
LogP ≤ 511.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate with MolForge

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Related Compounds

prop-2-enyl N-[(1R,2R)-1-[tert-butyl(dimethyl)silyl]oxy-3-hydroxy-1-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propan-2-yl]carbamate
CID 138969607
(2R,3R)-2-[tert-butyl(dimethyl)silyl]oxy-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxo-4-prop-2-enoxybutanoic acid
CID 102313420
(2S)-4-amino-3-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxobutanoic acid
CID 59669456
[tert-butyl-[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino] benzoate
CID 102369830
[(2R)-4-methyl-1-oxo-1-prop-2-enoxypentan-2-yl] (E,5S,6S,7R)-7-[tert-butyl(dimethyl)silyl]oxy-5-[(2S)-2-[[(2R,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylpentanoyl]-methylamino]propanoyl]oxy-2,6-dimethyldodec-2-en-11-ynoate
CID 11665181
(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)propanoyl]amino]-4-methylpentanoyl]amino]propanoic acid
CID 22943221
(3S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methyl-5-oxo-5-prop-2-enoxypentanoic acid
CID 59669497
(2R,3S)-4-[tert-butyl(dimethyl)silyl]oxy-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoic acid
CID 16743318
prop-2-enyl (2R)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]amino]-3-tritylsulfanylpropanoate
CID 11308603
trimethylsilyl (3S)-3-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-4-(1-methylindol-3-yl)butanoate
CID 164771662
9H-fluoren-9-ylmethyl N-[1-oxo-1-[[1-oxo-1-(3-oxobutan-2-ylamino)propan-2-yl]amino]propan-2-yl]carbamate
CID 58937812
(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3-methylbutanoyl]-methylamino]-3-methylbutanoic acid
CID 175742842

Frequently Asked Questions

What is the IUPAC name of [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate?
The IUPAC name of [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate (CID 11170719) is [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate.
What is the SMILES notation for [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate?
The canonical SMILES for [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate is C=CCOC(=O)[C@H](C)NC(=O)[C@H](C[C@@H](C)COC(=O)c1ccccc1)N(C)C(=O)[C@@H](NC(=O)[C@@H](NC(=O)OCC1c2ccccc2-c2ccccc21)[C@H](C)C=C(C)C)[C@H](O[Si](C)(C)C(C)(C)C)c1cn(C(C)(C)C=C)c2ccccc12.
What is the InChIKey of [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate?
The InChIKey is KAUDJGPLAKFWSX-RSJDBBJDSA-N. The full InChI is InChI=1S/C65H83N5O10Si/c1-16-35-77-61(74)44(7)66-58(71)54(37-42(5)39-78-62(75)45-27-19-18-20-28-45)69(13)60(73)56(57(80-81(14,15)64(8,9)10)51-38-70(65(11,12)17-2)53-34-26-25-33-50(51)53)67-59(72)55(43(6)36-41(3)4)68-63(76)79-40-52-48-31-23-21-29-46(48)47-30-22-24-32-49(47)52/h16-34,36,38,42-44,52,54-57H,1-2,35,37,39-40H2,3-15H3,(H,66,71)(H,67,72)(H,68,76)/t42-,43-,44+,54+,55+,56+,57-/m1/s1.
What are the key properties of [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate?
[(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate has a molecular weight of 1122.49 g/mol, XLogP of 11.56, 25 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,4S)-4-[[(2S,3R)-3-[tert-butyl(dimethyl)silyl]oxy-2-[[(2S,3R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-3,5-dimethylhex-4-enoyl]amino]-3-[1-(2-methylbut-3-en-2-yl)indol-3-yl]propanoyl]-methylamino]-2-methyl-5-oxo-5-[[(2S)-1-oxo-1-prop-2-enoxypropan-2-yl]amino]pentyl] benzoate is sourced from PubChem (CID 11170719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).