benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate

C64H93N5O12 — CID 10796283

IUPACbenzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C64H93N5O12/c1-12-13-14-15-16-17-18-19-23-30-46(37-55(70)78-39-45-28-21-20-22-29-45)80-62(76)44(8)65-58(72)52(35-41(2)3)66-59(73)54(38-56(71)81-64(9,10)11)67-61(75)57(43(6)7)69-60(74)53(36-42(4)5)68-63(77)79-40-51-49-33-26-24-31-47(49)48-32-25-27-34-50(48)51/h20-22,24-29,31-34,41-44,46,51-54,57H,12-19,23,30,35-40H2,1-11H3,(H,65,72)(H,66,73)(H,67,75)(H,68,77)(H,69,74)/t44-,46?,52+,53+,54-,57-/m0/s1
InChIKeyKQODLSNTISCGDP-KASKWZAASA-N
MW1124.47 g/mol
LogP10.30
Rot. Bonds34

About benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate

benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate (PubChem CID 10796283) has the molecular formula C64H93N5O12 and a molecular weight of 1124.47 g/mol. Its IUPAC name is benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate.

Molecular Properties

Compound Namebenzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate
PubChem CID10796283
Molecular FormulaC64H93N5O12
Molecular Weight1124.47 g/mol
Exact Mass1123.68
IUPAC Namebenzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate
SMILESCCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C
InChIInChI=1S/C64H93N5O12/c1-12-13-14-15-16-17-18-19-23-30-46(37-55(70)78-39-45-28-21-20-22-29-45)80-62(76)44(8)65-58(72)52(35-41(2)3)66-59(73)54(38-56(71)81-64(9,10)11)67-61(75)57(43(6)7)69-60(74)53(36-42(4)5)68-63(77)79-40-51-49-33-26-24-31-47(49)48-32-25-27-34-50(48)51/h20-22,24-29,31-34,41-44,46,51-54,57H,12-19,23,30,35-40H2,1-11H3,(H,65,72)(H,66,73)(H,67,75)(H,68,77)(H,69,74)/t44-,46?,52+,53+,54-,57-/m0/s1
InChIKeyKQODLSNTISCGDP-KASKWZAASA-N
XLogP10.30
TPSA233.63 Ų
H-Bond Donors5
H-Bond Acceptors12
Rotatable Bonds34
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001124.47
LogP ≤ 510.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate with MolForge

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Related Compounds

benzyl 3-[(2S,3S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]propanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]-3-methylpentanoyl]oxytetradecanoate
CID 11804453
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-5-[(2-methylpropan-2-yl)oxy]-5-oxopentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoic acid
CID 59247920
benzyl (2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoate
CID 131731955
benzyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoate
CID 100954365
4-O-tert-butyl 1-O-[(9Z,27Z)-hexatriaconta-9,27-dien-18-yl] (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]butanedioate
CID 170781233
tert-butyl (3S)-3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[[(2S)-1-[(2-methylpropan-2-yl)oxy]-1-oxo-3-phenylpropan-2-yl]amino]-4-oxobutanoate
CID 164672229
1-O-benzyl 5-O-cyclohexyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]pentanedioate
CID 42624902
benzyl (2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-amino-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoate
CID 10603702
(2,5-dioxopyrrolidin-1-yl) (3S)-3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-amino-5-oxo-5-phenylmethoxypentanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-oxo-4-phenylmethoxybutanoyl]amino]-4-methylpentanoyl]amino]-4-methylpentanoyl]oxytetradecanoate
CID 11804498
tert-butyl 2-[[(2S)-3-((1,2,3,4,5,6-13C6)cyclohexatrienyl)-2-[[(2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonyl(15N)amino)-3-(113C)methyl(1,2,3,4-13C4)butanoyl](15N)amino](1,2,3-13C3)propanoyl](15N)amino](1,2,3-13C3)propanoyl]amino]acetate
CID 102460551
tert-butyl (2S)-2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-4-methylpentanoate;hydrochloride
CID 171782409
tert-butyl 3-(9H-fluoren-9-ylmethoxycarbonylamino)-4-oxohexanoate
CID 72802897

Frequently Asked Questions

What is the IUPAC name of benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate?
The IUPAC name of benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate (CID 10796283) is benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate.
What is the SMILES notation for benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate?
The canonical SMILES for benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate is CCCCCCCCCCCC(CC(=O)OCc1ccccc1)OC(=O)[C@H](C)NC(=O)[C@@H](CC(C)C)NC(=O)[C@H](CC(=O)OC(C)(C)C)NC(=O)[C@@H](NC(=O)[C@@H](CC(C)C)NC(=O)OCC1c2ccccc2-c2ccccc21)C(C)C.
What is the InChIKey of benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate?
The InChIKey is KQODLSNTISCGDP-KASKWZAASA-N. The full InChI is InChI=1S/C64H93N5O12/c1-12-13-14-15-16-17-18-19-23-30-46(37-55(70)78-39-45-28-21-20-22-29-45)80-62(76)44(8)65-58(72)52(35-41(2)3)66-59(73)54(38-56(71)81-64(9,10)11)67-61(75)57(43(6)7)69-60(74)53(36-42(4)5)68-63(77)79-40-51-49-33-26-24-31-47(49)48-32-25-27-34-50(48)51/h20-22,24-29,31-34,41-44,46,51-54,57H,12-19,23,30,35-40H2,1-11H3,(H,65,72)(H,66,73)(H,67,75)(H,68,77)(H,69,74)/t44-,46?,52+,53+,54-,57-/m0/s1.
What are the key properties of benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate?
benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate has a molecular weight of 1124.47 g/mol, XLogP of 10.30, 34 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 3-[(2S)-2-[[(2R)-2-[[(2S)-2-[[(2S)-2-[[(2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methylpentanoyl]amino]-3-methylbutanoyl]amino]-4-[(2-methylpropan-2-yl)oxy]-4-oxobutanoyl]amino]-4-methylpentanoyl]amino]propanoyl]oxytetradecanoate is sourced from PubChem (CID 10796283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).