cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate

C27H28N2O6 — CID 166726787

IUPACcyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOCC(=O)OCC1C=CC=CC1
InChIInChI=1S/C27H28N2O6/c30-25(29-18-33-17-26(31)34-15-19-8-2-1-3-9-19)14-28-27(32)35-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-8,10-13,19,24H,9,14-18H2,(H,28,32)(H,29,30)
InChIKeyFJPACIHYDWKILK-UHFFFAOYSA-N
MW476.53 g/mol
LogP3.29
Rot. Bonds10

About cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate

cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate (PubChem CID 166726787) has the molecular formula C27H28N2O6 and a molecular weight of 476.53 g/mol. Its IUPAC name is cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate.

Molecular Properties

Compound Namecyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate
PubChem CID166726787
Molecular FormulaC27H28N2O6
Molecular Weight476.53 g/mol
Exact Mass476.19
IUPAC Namecyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate
SMILESO=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOCC(=O)OCC1C=CC=CC1
InChIInChI=1S/C27H28N2O6/c30-25(29-18-33-17-26(31)34-15-19-8-2-1-3-9-19)14-28-27(32)35-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-8,10-13,19,24H,9,14-18H2,(H,28,32)(H,29,30)
InChIKeyFJPACIHYDWKILK-UHFFFAOYSA-N
XLogP3.29
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.53
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate with MolForge

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Related Compounds

2-[[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]methoxy]acetic acid
CID 172594576
1-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxymethyl]cyclopropane-1-carboxylic acid
CID 151028370
2-[[[2-[[(2S)-2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]-3-phenylpropanoyl]amino]acetyl]amino]methoxy]acetic acid
CID 142536946
benzyl (2S)-2-[[2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetyl]amino]propanoate
CID 171782503
benzyl 2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetate
CID 100994235
9H-fluoren-9-ylmethyl N-[2-(octadecylamino)-2-oxoethyl]carbamate
CID 102308355
9H-fluoren-9-ylmethyl N-[2-(cycloheptylamino)-2-oxoethyl]carbamate
CID 170794400
dimethyl 2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]propanedioate
CID 141226367
tert-butyl N-[2-[[2-[[2-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]acetyl]amino]acetyl]amino]ethyl]carbamate
CID 170946250
2-(9H-fluoren-9-ylmethoxycarbonylamino)acetate
CID 6921612
9H-fluoren-9-ylmethyl N-(2-chloro-2-oxoethyl)carbamate
CID 11758879
4-[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]butanoic acid
CID 118448290

Frequently Asked Questions

What is the IUPAC name of cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate?
The IUPAC name of cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate (CID 166726787) is cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate.
What is the SMILES notation for cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate?
The canonical SMILES for cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate is O=C(CNC(=O)OCC1c2ccccc2-c2ccccc21)NCOCC(=O)OCC1C=CC=CC1.
What is the InChIKey of cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate?
The InChIKey is FJPACIHYDWKILK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O6/c30-25(29-18-33-17-26(31)34-15-19-8-2-1-3-9-19)14-28-27(32)35-16-24-22-12-6-4-10-20(22)21-11-5-7-13-23(21)24/h1-8,10-13,19,24H,9,14-18H2,(H,28,32)(H,29,30).
What are the key properties of cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate?
cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate has a molecular weight of 476.53 g/mol, XLogP of 3.29, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-2,4-dien-1-ylmethyl 2-[[[2-(9H-fluoren-9-ylmethoxycarbonylamino)acetyl]amino]methoxy]acetate is sourced from PubChem (CID 166726787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).