[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate

C34H54N4O6S2 — CID 154608105

IUPAC[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate
SMILESCNCCCCCNC(=O)OC(CS)COc1ccc(C(C)(C)c2ccc(OCC(CS)OC(=O)NCCCCNC)cc2)cc1
InChIInChI=1S/C34H54N4O6S2/c1-34(2,27-12-16-29(17-13-27)42-23-31(25-46)44-33(40)38-21-9-8-19-36-4)26-10-14-28(15-11-26)41-22-30(24-45)43-32(39)37-20-7-5-6-18-35-3/h10-17,30-31,35-36,45-46H,5-9,18-25H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyRUSSWXYTORAOCZ-UHFFFAOYSA-N
MW678.96 g/mol
LogP5.21
Rot. Bonds23

About [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate

[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate (PubChem CID 154608105) has the molecular formula C34H54N4O6S2 and a molecular weight of 678.96 g/mol. Its IUPAC name is [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate.

Molecular Properties

Compound Name[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate
PubChem CID154608105
Molecular FormulaC34H54N4O6S2
Molecular Weight678.96 g/mol
Exact Mass678.35
IUPAC Name[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate
SMILESCNCCCCCNC(=O)OC(CS)COc1ccc(C(C)(C)c2ccc(OCC(CS)OC(=O)NCCCCNC)cc2)cc1
InChIInChI=1S/C34H54N4O6S2/c1-34(2,27-12-16-29(17-13-27)42-23-31(25-46)44-33(40)38-21-9-8-19-36-4)26-10-14-28(15-11-26)41-22-30(24-45)43-32(39)37-20-7-5-6-18-35-3/h10-17,30-31,35-36,45-46H,5-9,18-25H2,1-4H3,(H,37,39)(H,38,40)
InChIKeyRUSSWXYTORAOCZ-UHFFFAOYSA-N
XLogP5.21
TPSA119.18 Ų
H-Bond Donors6
H-Bond Acceptors10
Rotatable Bonds23
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.96
LogP ≤ 55.21
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate?
The IUPAC name of [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate (CID 154608105) is [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate.
What is the SMILES notation for [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate?
The canonical SMILES for [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate is CNCCCCCNC(=O)OC(CS)COc1ccc(C(C)(C)c2ccc(OCC(CS)OC(=O)NCCCCNC)cc2)cc1.
What is the InChIKey of [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate?
The InChIKey is RUSSWXYTORAOCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H54N4O6S2/c1-34(2,27-12-16-29(17-13-27)42-23-31(25-46)44-33(40)38-21-9-8-19-36-4)26-10-14-28(15-11-26)41-22-30(24-45)43-32(39)37-20-7-5-6-18-35-3/h10-17,30-31,35-36,45-46H,5-9,18-25H2,1-4H3,(H,37,39)(H,38,40).
What are the key properties of [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate?
[1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate has a molecular weight of 678.96 g/mol, XLogP of 5.21, 23 rotatable bonds, 6 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[2-[4-[2-[5-(methylamino)pentylcarbamoyloxy]-3-sulfanylpropoxy]phenyl]propan-2-yl]phenoxy]-3-sulfanylpropan-2-yl] N-[4-(methylamino)butyl]carbamate is sourced from PubChem (CID 154608105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).