benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate

C41H45BN2O7 — CID 11239375

IUPACbenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate
SMILESCC1(C)OB(c2ccc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C41H45BN2O7/c1-40(2)41(3,4)51-42(50-40)30-23-21-29(22-24-30)37(45)43-25-13-12-20-36(38(46)48-26-28-14-6-5-7-15-28)44-39(47)49-27-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h5-11,14-19,21-24,35-36H,12-13,20,25-27H2,1-4H3,(H,43,45)(H,44,47)/t36-/m0/s1
InChIKeyLSCQXTYRNKCODP-BHVANESWSA-N
MW688.63 g/mol
LogP6.54
Rot. Bonds13

About benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate

benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate (PubChem CID 11239375) has the molecular formula C41H45BN2O7 and a molecular weight of 688.63 g/mol. Its IUPAC name is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate.

Molecular Properties

Compound Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate
PubChem CID11239375
Molecular FormulaC41H45BN2O7
Molecular Weight688.63 g/mol
Exact Mass688.33
IUPAC Namebenzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate
SMILESCC1(C)OB(c2ccc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OCc3ccccc3)cc2)OC1(C)C
InChIInChI=1S/C41H45BN2O7/c1-40(2)41(3,4)51-42(50-40)30-23-21-29(22-24-30)37(45)43-25-13-12-20-36(38(46)48-26-28-14-6-5-7-15-28)44-39(47)49-27-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h5-11,14-19,21-24,35-36H,12-13,20,25-27H2,1-4H3,(H,43,45)(H,44,47)/t36-/m0/s1
InChIKeyLSCQXTYRNKCODP-BHVANESWSA-N
XLogP6.54
TPSA112.19 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500688.63
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate with MolForge

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Related Compounds

benzyl (2R)-5-amino-2-(9H-fluoren-9-ylmethoxycarbonylamino)pentanoate
CID 70899480
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
CID 88902842
benzyl (2S)-6-(3-diphenylphosphanylpropanoylamino)-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 162412490
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66674263
benzyl (2R)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-hydroxybutanoate
CID 66670922
tert-butyl 4-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoyl]oxymethyl]benzoate
CID 56641150
[6-(9H-fluoren-9-ylmethoxycarbonylamino)-6-oxo-5-(phenylmethoxycarbonylamino)hexyl]carbamic acid
CID 154451109
benzyl N-[(3S)-1-ethoxy-7-(9H-fluoren-9-ylmethoxycarbonylamino)-2-oxoheptan-3-yl]carbamate
CID 57268577
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 75628880
(4S)-4-(9H-fluoren-9-ylmethoxycarbonylamino)-5-oxo-5-phenylmethoxypentanoic acid
CID 10049854

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate?
The IUPAC name of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate (CID 11239375) is benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate.
What is the SMILES notation for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate?
The canonical SMILES for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate is CC1(C)OB(c2ccc(C(=O)NCCCC[C@H](NC(=O)OCC3c4ccccc4-c4ccccc43)C(=O)OCc3ccccc3)cc2)OC1(C)C.
What is the InChIKey of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate?
The InChIKey is LSCQXTYRNKCODP-BHVANESWSA-N. The full InChI is InChI=1S/C41H45BN2O7/c1-40(2)41(3,4)51-42(50-40)30-23-21-29(22-24-30)37(45)43-25-13-12-20-36(38(46)48-26-28-14-6-5-7-15-28)44-39(47)49-27-35-33-18-10-8-16-31(33)32-17-9-11-19-34(32)35/h5-11,14-19,21-24,35-36H,12-13,20,25-27H2,1-4H3,(H,43,45)(H,44,47)/t36-/m0/s1.
What are the key properties of benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate?
benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate has a molecular weight of 688.63 g/mol, XLogP of 6.54, 13 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]amino]hexanoate is sourced from PubChem (CID 11239375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).