[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

C72H66N4O11 — CID 54560651

IUPAC[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H66N4O11/c77-67(65(75-71(81)85-43-63-57-33-13-5-25-49(57)50-26-6-14-34-58(50)63)37-17-19-39-73-69(79)83-41-61-53-29-9-1-21-45(53)46-22-2-10-30-54(46)61)87-68(78)66(76-72(82)86-44-64-59-35-15-7-27-51(59)52-28-8-16-36-60(52)64)38-18-20-40-74-70(80)84-42-62-55-31-11-3-23-47(55)48-24-4-12-32-56(48)62/h1-16,21-36,61-66H,17-20,37-44H2,(H,73,79)(H,74,80)(H,75,81)(H,76,82)/t65-,66-/m0/s1
InChIKeyZQHLPENZVYNLDN-XDVNEXBFSA-N
MW1163.34 g/mol
LogP13.29
Rot. Bonds22

About [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate

[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (PubChem CID 54560651) has the molecular formula C72H66N4O11 and a molecular weight of 1163.34 g/mol. Its IUPAC name is [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.

Molecular Properties

Compound Name[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
PubChem CID54560651
Molecular FormulaC72H66N4O11
Molecular Weight1163.34 g/mol
Exact Mass1162.47
IUPAC Name[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
SMILESO=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C72H66N4O11/c77-67(65(75-71(81)85-43-63-57-33-13-5-25-49(57)50-26-6-14-34-58(50)63)37-17-19-39-73-69(79)83-41-61-53-29-9-1-21-45(53)46-22-2-10-30-54(46)61)87-68(78)66(76-72(82)86-44-64-59-35-15-7-27-51(59)52-28-8-16-36-60(52)64)38-18-20-40-74-70(80)84-42-62-55-31-11-3-23-47(55)48-24-4-12-32-56(48)62/h1-16,21-36,61-66H,17-20,37-44H2,(H,73,79)(H,74,80)(H,75,81)(H,76,82)/t65-,66-/m0/s1
InChIKeyZQHLPENZVYNLDN-XDVNEXBFSA-N
XLogP13.29
TPSA196.69 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds22
Heavy Atoms87
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001163.34
LogP ≤ 513.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
2-[[2-[[2-[[2-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 166508224
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
2,6-bis[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]hexanoic acid
CID 166508242
(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-2-methylhexanoic acid
CID 90132724
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
9H-fluoren-9-ylmethyl N-(5,6-dihydroxyhexyl)carbamate
CID 22492775
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
tert-butyl N-[5-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxoheptyl]carbamate
CID 14352062
9H-fluoren-9-ylmethyl N-[1-[[1-[[6-[2,6-bis[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]hexanoylamino]-1-oxo-1-(3-oxopropylamino)hexan-2-yl]amino]-6-[2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoylamino]-1-oxohexan-2-yl]amino]-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-oxohexan-2-yl]carbamate
CID 71312617
9H-fluoren-9-ylmethyl N-[(2S)-6-(9H-fluoren-9-ylmethoxycarbonylamino)-1-[3-(methylamino)azetidin-1-yl]-1-oxohexan-2-yl]carbamate
CID 175804076
propyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(prop-2-enoxycarbonylamino)hexanoate
CID 164907286

Frequently Asked Questions

What is the IUPAC name of [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The IUPAC name of [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate (CID 54560651) is [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate.
What is the SMILES notation for [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The canonical SMILES for [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is O=C(NCCCC[C@H](NC(=O)OCC1c2ccccc2-c2ccccc21)C(=O)OC(=O)[C@H](CCCCNC(=O)OCC1c2ccccc2-c2ccccc21)NC(=O)OCC1c2ccccc2-c2ccccc21)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
The InChIKey is ZQHLPENZVYNLDN-XDVNEXBFSA-N. The full InChI is InChI=1S/C72H66N4O11/c77-67(65(75-71(81)85-43-63-57-33-13-5-25-49(57)50-26-6-14-34-58(50)63)37-17-19-39-73-69(79)83-41-61-53-29-9-1-21-45(53)46-22-2-10-30-54(46)61)87-68(78)66(76-72(82)86-44-64-59-35-15-7-27-51(59)52-28-8-16-36-60(52)64)38-18-20-40-74-70(80)84-42-62-55-31-11-3-23-47(55)48-24-4-12-32-56(48)62/h1-16,21-36,61-66H,17-20,37-44H2,(H,73,79)(H,74,80)(H,75,81)(H,76,82)/t65-,66-/m0/s1.
What are the key properties of [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate?
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate has a molecular weight of 1163.34 g/mol, XLogP of 13.29, 22 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate is sourced from PubChem (CID 54560651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).