methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate

C30H30N2O6 — CID 88902842

IUPACmethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)c1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O6/c1-37-29(35)27(12-6-7-17-31-28(34)21-15-13-20(18-33)14-16-21)32-30(36)38-19-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,18,26-27H,6-7,12,17,19H2,1H3,(H,31,34)(H,32,36)
InChIKeyWWSHVCFUGSBPDW-UHFFFAOYSA-N
MW514.58 g/mol
LogP4.48
Rot. Bonds11

About methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate

methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate (PubChem CID 88902842) has the molecular formula C30H30N2O6 and a molecular weight of 514.58 g/mol. Its IUPAC name is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate.

Molecular Properties

Compound Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
PubChem CID88902842
Molecular FormulaC30H30N2O6
Molecular Weight514.58 g/mol
Exact Mass514.21
IUPAC Namemethyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate
SMILESCOC(=O)C(CCCCNC(=O)c1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21
InChIInChI=1S/C30H30N2O6/c1-37-29(35)27(12-6-7-17-31-28(34)21-15-13-20(18-33)14-16-21)32-30(36)38-19-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,18,26-27H,6-7,12,17,19H2,1H3,(H,31,34)(H,32,36)
InChIKeyWWSHVCFUGSBPDW-UHFFFAOYSA-N
XLogP4.48
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.58
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-nitrobenzoyl)amino]hexanoate
CID 59015249
methyl (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 75487884
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(hydroxyamino)hexanoate
CID 138961408
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 70952791
[(2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoyl] (2S)-2,6-bis(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 54560651
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-5-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 86592271
2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)benzoyl]amino]hexanoic acid
CID 74223024
methyl (2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-4-methoxybutanoate
CID 66893735
tert-butyl (2S)-6-[(4-azidobenzoyl)amino]-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoate
CID 178156738
6-acetamido-2-(9H-fluoren-9-ylmethoxycarbonylamino)hexanoic acid
CID 53394943
(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-(thiophene-3-carbonylamino)hexanoic acid
CID 134715297
methyl 2-[[(2S)-2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoyl]amino]heptanoate
CID 59866849

Frequently Asked Questions

What is the IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate?
The IUPAC name of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate (CID 88902842) is methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate.
What is the SMILES notation for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate?
The canonical SMILES for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate is COC(=O)C(CCCCNC(=O)c1ccc(C=O)cc1)NC(=O)OCC1c2ccccc2-c2ccccc21.
What is the InChIKey of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate?
The InChIKey is WWSHVCFUGSBPDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30N2O6/c1-37-29(35)27(12-6-7-17-31-28(34)21-15-13-20(18-33)14-16-21)32-30(36)38-19-26-24-10-4-2-8-22(24)23-9-3-5-11-25(23)26/h2-5,8-11,13-16,18,26-27H,6-7,12,17,19H2,1H3,(H,31,34)(H,32,36).
What are the key properties of methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate?
methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate has a molecular weight of 514.58 g/mol, XLogP of 4.48, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(9H-fluoren-9-ylmethoxycarbonylamino)-6-[(4-formylbenzoyl)amino]hexanoate is sourced from PubChem (CID 88902842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).