[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate

C20H43N3O5S2 — CID 163281773

IUPAC[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCN
InChIInChI=1S/C20H43N3O5S2/c1-18(2)22-9-13-25-15-16-26-14-10-23-19(24)28-12-7-20(3,4)30-29-17-27-11-6-5-8-21/h18,22H,5-17,21H2,1-4H3,(H,23,24)
InChIKeyZVRIDCJIROBBRS-UHFFFAOYSA-N
MW469.71 g/mol
LogP3.01
Rot. Bonds21

About [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate

[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate (PubChem CID 163281773) has the molecular formula C20H43N3O5S2 and a molecular weight of 469.71 g/mol. Its IUPAC name is [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate.

Molecular Properties

Compound Name[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
PubChem CID163281773
Molecular FormulaC20H43N3O5S2
Molecular Weight469.71 g/mol
Exact Mass469.26
IUPAC Name[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate
SMILESCC(C)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCN
InChIInChI=1S/C20H43N3O5S2/c1-18(2)22-9-13-25-15-16-26-14-10-23-19(24)28-12-7-20(3,4)30-29-17-27-11-6-5-8-21/h18,22H,5-17,21H2,1-4H3,(H,23,24)
InChIKeyZVRIDCJIROBBRS-UHFFFAOYSA-N
XLogP3.01
TPSA104.07 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.71
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

[3-methyl-3-[1-[4-(propan-2-ylamino)butoxy]ethyldisulfanyl]butyl] N-[2-[2-(4-methylpentoxy)ethoxy]ethyl]carbamate
CID 159439451
4-[1-[[2-methyl-4-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethylcarbamoyloxy]butan-2-yl]disulfanyl]ethoxy]butyl N-but-2-ynylcarbamate
CID 166807192
[3-[4-(but-2-ynylcarbamoylamino)butoxymethyldisulfanyl]-3-methylbutyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 170111240
2-[[[2-methyl-1-(propan-2-ylamino)propan-2-yl]disulfanyl]methoxy]ethyl N-ethylcarbamate
CID 139445122
N-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethyl]propan-2-amine
CID 138744855
[3-methyl-3-[1-[4-(4-methylpent-2-ynylcarbamoyloxy)butoxy]ethyldisulfanyl]butyl] N-[2-[2-[2-(methylamino)ethoxy]ethoxy]ethyl]carbamate
CID 155048652
tert-butyl N-[2-[2-[2-[2-(2-aminoethoxy)ethoxycarbonylamino]ethoxy]ethoxy]ethyl]carbamate
CID 138695989
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
molecular hydrogen;4-[[2-(propan-2-ylamino)ethyldisulfanyl]methoxy]butyl N-but-2-ynylcarbamate
CID 169266897
2-methyl-N-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727258
2-methyl-N-[2-[2-[2-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethyl]propanamide
CID 138727326
N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]acetamide
CID 153390666

Frequently Asked Questions

What is the IUPAC name of [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate?
The IUPAC name of [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate (CID 163281773) is [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate.
What is the SMILES notation for [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate?
The canonical SMILES for [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate is CC(C)NCCOCCOCCNC(=O)OCCC(C)(C)SSCOCCCCN.
What is the InChIKey of [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate?
The InChIKey is ZVRIDCJIROBBRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H43N3O5S2/c1-18(2)22-9-13-25-15-16-26-14-10-23-19(24)28-12-7-20(3,4)30-29-17-27-11-6-5-8-21/h18,22H,5-17,21H2,1-4H3,(H,23,24).
What are the key properties of [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate?
[3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate has a molecular weight of 469.71 g/mol, XLogP of 3.01, 21 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-aminobutoxymethyldisulfanyl)-3-methylbutyl] N-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethyl]carbamate is sourced from PubChem (CID 163281773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).