(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

C29H42N4O3S2 — CID 11959164

IUPAC(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCNC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc3ccccc3c1)N2CCCN(CCS)CC(=O)NCCS
InChIInChI=1S/C29H42N4O3S2/c1-36-20-31-29(35)28-25(23-8-7-21-5-2-3-6-22(21)17-23)18-24-9-10-26(28)33(24)13-4-12-32(14-16-38)19-27(34)30-11-15-37/h2-3,5-8,17,24-26,28,37-38H,4,9-16,18-20H2,1H3,(H,30,34)(H,31,35)/t24?,25-,26+,28-/m0/s1
InChIKeyDKERVVSQSCDJMI-QCEBBKCASA-N
MW558.81 g/mol
LogP3.16
Rot. Bonds14

About (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide

(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (PubChem CID 11959164) has the molecular formula C29H42N4O3S2 and a molecular weight of 558.81 g/mol. Its IUPAC name is (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.

Molecular Properties

Compound Name(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
PubChem CID11959164
Molecular FormulaC29H42N4O3S2
Molecular Weight558.81 g/mol
Exact Mass558.27
IUPAC Name(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide
SMILESCOCNC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc3ccccc3c1)N2CCCN(CCS)CC(=O)NCCS
InChIInChI=1S/C29H42N4O3S2/c1-36-20-31-29(35)28-25(23-8-7-21-5-2-3-6-22(21)17-23)18-24-9-10-26(28)33(24)13-4-12-32(14-16-38)19-27(34)30-11-15-37/h2-3,5-8,17,24-26,28,37-38H,4,9-16,18-20H2,1H3,(H,30,34)(H,31,35)/t24?,25-,26+,28-/m0/s1
InChIKeyDKERVVSQSCDJMI-QCEBBKCASA-N
XLogP3.16
TPSA73.91 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.81
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Analyze (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The IUPAC name of (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide (CID 11959164) is (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide.
What is the SMILES notation for (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The canonical SMILES for (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is COCNC(=O)[C@@H]1[C@H]2CCC(C[C@H]1c1ccc3ccccc3c1)N2CCCN(CCS)CC(=O)NCCS.
What is the InChIKey of (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
The InChIKey is DKERVVSQSCDJMI-QCEBBKCASA-N. The full InChI is InChI=1S/C29H42N4O3S2/c1-36-20-31-29(35)28-25(23-8-7-21-5-2-3-6-22(21)17-23)18-24-9-10-26(28)33(24)13-4-12-32(14-16-38)19-27(34)30-11-15-37/h2-3,5-8,17,24-26,28,37-38H,4,9-16,18-20H2,1H3,(H,30,34)(H,31,35)/t24?,25-,26+,28-/m0/s1.
What are the key properties of (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide?
(1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide has a molecular weight of 558.81 g/mol, XLogP of 3.16, 14 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R)-N-(methoxymethyl)-3-naphthalen-2-yl-8-[3-[[2-oxo-2-(2-sulfanylethylamino)ethyl]-(2-sulfanylethyl)amino]propyl]-8-azabicyclo[3.2.1]octane-2-carboxamide is sourced from PubChem (CID 11959164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).