[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate

C33H43FN2O9S3 — CID 167273331

IUPAC[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
SMILESCCCN(COCCSSCOC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CF)O1
InChIInChI=1S/C33H43FN2O9S3/c1-3-14-36(33(40)45-30-19-25(37)31(38)28(20-34)44-30)21-41-16-18-47-48-22-42-32(39)35(2)15-13-27(29-12-7-17-46-29)43-26-11-6-9-23-8-4-5-10-24(23)26/h4-12,17,25,27-28,30-31,37-38H,3,13-16,18-22H2,1-2H3/t25-,27+,28-,30+,31-/m1/s1
InChIKeyKSRLQAXEQQUGBT-KEHXXDLJSA-N
MW726.91 g/mol
LogP6.45
Rot. Bonds18

About [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate

[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate (PubChem CID 167273331) has the molecular formula C33H43FN2O9S3 and a molecular weight of 726.91 g/mol. Its IUPAC name is [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate.

Molecular Properties

Compound Name[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
PubChem CID167273331
Molecular FormulaC33H43FN2O9S3
Molecular Weight726.91 g/mol
Exact Mass726.21
IUPAC Name[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate
SMILESCCCN(COCCSSCOC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CF)O1
InChIInChI=1S/C33H43FN2O9S3/c1-3-14-36(33(40)45-30-19-25(37)31(38)28(20-34)44-30)21-41-16-18-47-48-22-42-32(39)35(2)15-13-27(29-12-7-17-46-29)43-26-11-6-9-23-8-4-5-10-24(23)26/h4-12,17,25,27-28,30-31,37-38H,3,13-16,18-22H2,1-2H3/t25-,27+,28-,30+,31-/m1/s1
InChIKeyKSRLQAXEQQUGBT-KEHXXDLJSA-N
XLogP6.45
TPSA127.23 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds18
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500726.91
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

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'}

Analyze [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The IUPAC name of [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate (CID 167273331) is [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate.
What is the SMILES notation for [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The canonical SMILES for [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate is CCCN(COCCSSCOC(=O)N(C)CC[C@H](Oc1cccc2ccccc12)c1cccs1)C(=O)O[C@H]1C[C@@H](O)[C@@H](O)[C@@H](CF)O1.
What is the InChIKey of [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
The InChIKey is KSRLQAXEQQUGBT-KEHXXDLJSA-N. The full InChI is InChI=1S/C33H43FN2O9S3/c1-3-14-36(33(40)45-30-19-25(37)31(38)28(20-34)44-30)21-41-16-18-47-48-22-42-32(39)35(2)15-13-27(29-12-7-17-46-29)43-26-11-6-9-23-8-4-5-10-24(23)26/h4-12,17,25,27-28,30-31,37-38H,3,13-16,18-22H2,1-2H3/t25-,27+,28-,30+,31-/m1/s1.
What are the key properties of [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate?
[2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate has a molecular weight of 726.91 g/mol, XLogP of 6.45, 18 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[(2S,4R,5R,6S)-6-(fluoromethyl)-4,5-dihydroxyoxan-2-yl]oxycarbonyl-propylamino]methoxy]ethyldisulfanyl]methyl N-methyl-N-[(3S)-3-naphthalen-1-yloxy-3-thiophen-2-ylpropyl]carbamate is sourced from PubChem (CID 167273331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).