4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate

C37H51N3O12S2 — CID 129130928

IUPAC4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC(C)(CCOC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2C2C=CC=CC21)SSCOCCCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C37H51N3O12S2/c1-37(2,54-53-26-48-18-7-8-19-50-36(45)52-40-32(41)13-14-33(40)42)15-20-49-34(43)38-16-21-46-23-24-47-22-17-39-35(44)51-25-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31/h3-6,9-12,27,29,31H,7-8,13-26H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyGPTGBKOALNGHIV-UHFFFAOYSA-N
MW793.96 g/mol
LogP5.62
Rot. Bonds24

About 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate

4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate (PubChem CID 129130928) has the molecular formula C37H51N3O12S2 and a molecular weight of 793.96 g/mol. Its IUPAC name is 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate.

Molecular Properties

Compound Name4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate
PubChem CID129130928
Molecular FormulaC37H51N3O12S2
Molecular Weight793.96 g/mol
Exact Mass793.29
IUPAC Name4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate
SMILESCC(C)(CCOC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2C2C=CC=CC21)SSCOCCCCOC(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C37H51N3O12S2/c1-37(2,54-53-26-48-18-7-8-19-50-36(45)52-40-32(41)13-14-33(40)42)15-20-49-34(43)38-16-21-46-23-24-47-22-17-39-35(44)51-25-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31/h3-6,9-12,27,29,31H,7-8,13-26H2,1-2H3,(H,38,43)(H,39,44)
InChIKeyGPTGBKOALNGHIV-UHFFFAOYSA-N
XLogP5.62
TPSA177.26 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds24
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500793.96
LogP ≤ 55.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate with MolForge

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Related Compounds

(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]propanoate
CID 86276390
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-(9H-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 89202897
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
CID 163281773
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
(2,5-dioxopyrrolidin-1-yl) 3-(9H-fluoren-9-ylmethoxycarbonylamino)propanoate
CID 90136786
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 154803547
(2,5-dioxopyrrolidin-1-yl) 3-dodecoxypropyl carbonate
CID 175366998
(2,5-dioxopyrrolidin-1-yl) 2-[2-[2-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]acetate
CID 154803611
9H-fluoren-9-ylmethyl N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]carbamate;hydrochloride
CID 11648094
9H-fluoren-9-ylmethyl N-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]carbamate
CID 171617165
(2,5-dioxopyrrolidin-1-yl) 3-[2-[2-[2-[2-[[(1R,4Z,8S,9S)-4-methyl-9-bicyclo[6.1.0]non-4-enyl]methoxycarbonylamino]ethoxy]ethoxy]ethoxy]ethoxy]propanoate
CID 154992920
(2,5-dioxopyrrolidin-1-yl) 4-[3-[2-[2-[3-(cyclohexa-2,4-dien-1-ylmethoxycarbonylamino)propoxy]ethoxy]ethoxy]propylamino]-4-oxobutanoate
CID 10166245

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The IUPAC name of 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate (CID 129130928) is 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate.
What is the SMILES notation for 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The canonical SMILES for 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate is CC(C)(CCOC(=O)NCCOCCOCCNC(=O)OCC1c2ccccc2C2C=CC=CC21)SSCOCCCCOC(=O)ON1C(=O)CCC1=O.
What is the InChIKey of 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate?
The InChIKey is GPTGBKOALNGHIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H51N3O12S2/c1-37(2,54-53-26-48-18-7-8-19-50-36(45)52-40-32(41)13-14-33(40)42)15-20-49-34(43)38-16-21-46-23-24-47-22-17-39-35(44)51-25-31-29-11-5-3-9-27(29)28-10-4-6-12-30(28)31/h3-6,9-12,27,29,31H,7-8,13-26H2,1-2H3,(H,38,43)(H,39,44).
What are the key properties of 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate?
4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate has a molecular weight of 793.96 g/mol, XLogP of 5.62, 24 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[2-[2-[2-(9,9a-dihydro-4aH-fluoren-9-ylmethoxycarbonylamino)ethoxy]ethoxy]ethylcarbamoyloxy]-2-methylbutan-2-yl]disulfanyl]methoxy]butyl (2,5-dioxopyrrolidin-1-yl) carbonate is sourced from PubChem (CID 129130928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).